(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;5-(1,1-difluoropentyl)benzene-1,3-diol;1-[3-(hydroxymethyl)-5-methoxyphenyl]pentan-1-one;methane;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-nitrooxyethylazanium

C127H179F10N6O25+ — CID 158892804

About (6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;5-(1,1-difluoropentyl)benzene-1,3-diol;1-[3-(hydroxymethyl)-5-methoxyphenyl]pentan-1-one;methane;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-nitrooxyethylazanium

(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;5-(1,1-difluoropentyl)benzene-1,3-diol;1-[3-(hydroxymethyl)-5-methoxyphenyl]pentan-1-one;methane;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-nitrooxyethylazanium (PubChem CID 158892804) has the molecular formula C127H179F10N6O25+ and a molecular weight of 2379.83 g/mol. Its IUPAC name is (6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;5-(1,1-difluoropentyl)benzene-1,3-diol;1-[3-(hydroxymethyl)-5-methoxyphenyl]pentan-1-one;methane;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-nitrooxyethylazanium.

Molecular Properties

• Compound Name: (6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;5-(1,1-difluoropentyl)benzene-1,3-diol;1-[3-(hydroxymethyl)-5-methoxyphenyl]pentan-1-one;methane;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-nitrooxyethylazanium
• PubChem CID: 158892804
• Molecular Formula: C127H179F10N6O25+
• Molecular Weight: 2379.83 g/mol
• Exact Mass: 2378.28
• IUPAC Name: (6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;5-(1,1-difluoropentyl)benzene-1,3-diol;1-[3-(hydroxymethyl)-5-methoxyphenyl]pentan-1-one;methane;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-nitrooxyethylazanium
• SMILES: C.C=C(C)[C@H]1C=CC(C)(O)CC1.CCCCC(=O)c1cc(CO)cc(OC)c1.CCCCC(F)(F)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21.CCCCC(F)(F)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.CCCCC(F)(F)c1cc(O)cc(O)c1.CCCCC(F)(F)c1cc(OC(=O)NCCO[N+](=O)[O-])c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21.CCCCC(F)(F)c1cc(OC(=O)NCCO[N+](=O)[O-])c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.[NH3+]CCO[N+](=O)[O-]
• InChI: InChI=1S/2C24H32F2N2O6.2C21H28F2O2.C13H18O3.C11H14F2O2.C10H16O.C2H6N2O3.CH4/c2*1-5-6-9-24(25,26)16-13-19(33-22(29)27-10-11-32-28(30)31)21-17-12-15(2)7-8-18(17)23(3,4)34-20(21)14-16;2*1-5-6-9-21(22,23)14-11-17(24)19-15-10-13(2)7-8-16(15)20(3,4)25-18(19)12-14;1-3-4-5-13(15)11-6-10(9-14)7-12(8-11)16-2;1-2-3-4-11(12,13)8-5-9(14)7-10(15)6-8;1-8(2)9-4-6-10(3,11)7-5-9;3-1-2-7-4(5)6;/h12-14,17-18H,5-11H2,1-4H3,(H,27,29);7,13-14,17-18H,5-6,8-12H2,1-4H3,(H,27,29);10-12,15-16,24H,5-9H2,1-4H3;7,11-12,15-16,24H,5-6,8-10H2,1-4H3;6-8,14H,3-5,9H2,1-2H3;5-7,14-15H,2-4H2,1H3;4,6,9,11H,1,5,7H2,2-3H3;1-3H2;1H4/p+1/t2*17-,18-;2*15-,16-;;;9-,10?;;/m1111..0../s1
• InChIKey: JELIKIZUCMHZNY-RSXYVGASSA-O
• XLogP: 31.62
• TPSA: 446.01 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 40
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2379.83
LogP ≤ 5	31.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;5-(1,1-difluoropentyl)benzene-1,3-diol;1-[3-(hydroxymethyl)-5-methoxyphenyl]pentan-1-one;methane;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-nitrooxyethylazanium?

The IUPAC name of (6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;5-(1,1-difluoropentyl)benzene-1,3-diol;1-[3-(hydroxymethyl)-5-methoxyphenyl]pentan-1-one;methane;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-nitrooxyethylazanium (CID 158892804) is (6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;5-(1,1-difluoropentyl)benzene-1,3-diol;1-[3-(hydroxymethyl)-5-methoxyphenyl]pentan-1-one;methane;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-nitrooxyethylazanium.

What is the SMILES notation for (6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;5-(1,1-difluoropentyl)benzene-1,3-diol;1-[3-(hydroxymethyl)-5-methoxyphenyl]pentan-1-one;methane;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-nitrooxyethylazanium?

The canonical SMILES for (6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;5-(1,1-difluoropentyl)benzene-1,3-diol;1-[3-(hydroxymethyl)-5-methoxyphenyl]pentan-1-one;methane;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-nitrooxyethylazanium is C.C=C(C)[C@H]1C=CC(C)(O)CC1.CCCCC(=O)c1cc(CO)cc(OC)c1.CCCCC(F)(F)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21.CCCCC(F)(F)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.CCCCC(F)(F)c1cc(O)cc(O)c1.CCCCC(F)(F)c1cc(OC(=O)NCCO[N+](=O)[O-])c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21.CCCCC(F)(F)c1cc(OC(=O)NCCO[N+](=O)[O-])c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.[NH3+]CCO[N+](=O)[O-].

What is the InChIKey of (6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;5-(1,1-difluoropentyl)benzene-1,3-diol;1-[3-(hydroxymethyl)-5-methoxyphenyl]pentan-1-one;methane;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-nitrooxyethylazanium?

The InChIKey is JELIKIZUCMHZNY-RSXYVGASSA-O. The full InChI is InChI=1S/2C24H32F2N2O6.2C21H28F2O2.C13H18O3.C11H14F2O2.C10H16O.C2H6N2O3.CH4/c2*1-5-6-9-24(25,26)16-13-19(33-22(29)27-10-11-32-28(30)31)21-17-12-15(2)7-8-18(17)23(3,4)34-20(21)14-16;2*1-5-6-9-21(22,23)14-11-17(24)19-15-10-13(2)7-8-16(15)20(3,4)25-18(19)12-14;1-3-4-5-13(15)11-6-10(9-14)7-12(8-11)16-2;1-2-3-4-11(12,13)8-5-9(14)7-10(15)6-8;1-8(2)9-4-6-10(3,11)7-5-9;3-1-2-7-4(5)6;/h12-14,17-18H,5-11H2,1-4H3,(H,27,29);7,13-14,17-18H,5-6,8-12H2,1-4H3,(H,27,29);10-12,15-16,24H,5-9H2,1-4H3;7,11-12,15-16,24H,5-6,8-10H2,1-4H3;6-8,14H,3-5,9H2,1-2H3;5-7,14-15H,2-4H2,1H3;4,6,9,11H,1,5,7H2,2-3H3;1-3H2;1H4/p+1/t2*17-,18-;2*15-,16-;;;9-,10?;;/m1111..0../s1.

What are the key properties of (6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;5-(1,1-difluoropentyl)benzene-1,3-diol;1-[3-(hydroxymethyl)-5-methoxyphenyl]pentan-1-one;methane;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-nitrooxyethylazanium?

(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;5-(1,1-difluoropentyl)benzene-1,3-diol;1-[3-(hydroxymethyl)-5-methoxyphenyl]pentan-1-one;methane;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-nitrooxyethylazanium has a molecular weight of 2379.83 g/mol, XLogP of 31.62, 40 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;[(6aR,10aR)-3-(1,1-difluoropentyl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] N-(2-nitrooxyethyl)carbamate;5-(1,1-difluoropentyl)benzene-1,3-diol;1-[3-(hydroxymethyl)-5-methoxyphenyl]pentan-1-one;methane;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-nitrooxyethylazanium is sourced from PubChem (CID 158892804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).