[7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate

C25H37NO5 — CID 118620547

IUPAC[7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate
SMILESCC1=C[C@H]2c3c(O)cc(C(C)(C)CCCCCCO[N+](=O)[O-])cc3OC(C)(C)[C@@H]2CC1
InChIInChI=1S/C25H37NO5/c1-17-10-11-20-19(14-17)23-21(27)15-18(16-22(23)31-25(20,4)5)24(2,3)12-8-6-7-9-13-30-26(28)29/h14-16,19-20,27H,6-13H2,1-5H3/t19-,20-/m1/s1
InChIKeyRFQLLVQEBFDWBA-WOJBJXKFSA-N
MW431.57 g/mol
LogP6.44
Rot. Bonds9

About [7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate

[7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate (PubChem CID 118620547) has the molecular formula C25H37NO5 and a molecular weight of 431.57 g/mol. Its IUPAC name is [7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate.

Molecular Properties

Compound Name[7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate
PubChem CID118620547
Molecular FormulaC25H37NO5
Molecular Weight431.57 g/mol
Exact Mass431.27
IUPAC Name[7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate
SMILESCC1=C[C@H]2c3c(O)cc(C(C)(C)CCCCCCO[N+](=O)[O-])cc3OC(C)(C)[C@@H]2CC1
InChIInChI=1S/C25H37NO5/c1-17-10-11-20-19(14-17)23-21(27)15-18(16-22(23)31-25(20,4)5)24(2,3)12-8-6-7-9-13-30-26(28)29/h14-16,19-20,27H,6-13H2,1-5H3/t19-,20-/m1/s1
InChIKeyRFQLLVQEBFDWBA-WOJBJXKFSA-N
XLogP6.44
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]heptyl nitrate
CID 118620278
[6,6,9-trimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate
CID 118620621
(6aR,11aR)-6,6,10-trimethyl-3-(2-methyloctan-2-yl)-7,8,9,11a-tetrahydro-6aH-cyclohepta[c]chromen-1-ol
CID 22807631
[3-(1,1-difluorohexyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-nitrooxybutanoate
CID 90376211
[5-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-methylhexyl] nitrate
CID 118620350
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde
CID 14465379
(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene
CID 44581105
[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 90375945
[1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
CID 130237738
9-(hydroxymethyl)-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 168846263
(E)-4-[[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]-4-oxobut-2-enoic acid
CID 90375986
[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate
CID 118620316

Frequently Asked Questions

What is the IUPAC name of [7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate?
The IUPAC name of [7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate (CID 118620547) is [7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate.
What is the SMILES notation for [7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate?
The canonical SMILES for [7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate is CC1=C[C@H]2c3c(O)cc(C(C)(C)CCCCCCO[N+](=O)[O-])cc3OC(C)(C)[C@@H]2CC1.
What is the InChIKey of [7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate?
The InChIKey is RFQLLVQEBFDWBA-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H37NO5/c1-17-10-11-20-19(14-17)23-21(27)15-18(16-22(23)31-25(20,4)5)24(2,3)12-8-6-7-9-13-30-26(28)29/h14-16,19-20,27H,6-13H2,1-5H3/t19-,20-/m1/s1.
What are the key properties of [7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate?
[7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate has a molecular weight of 431.57 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate is sourced from PubChem (CID 118620547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).