methyl 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate;methyl 7-(3,5-dihydroxyphenyl)-7-methyloctanoate;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol

C52H78O9 — CID 162037089

About methyl 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate;methyl 7-(3,5-dihydroxyphenyl)-7-methyloctanoate;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol

methyl 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate;methyl 7-(3,5-dihydroxyphenyl)-7-methyloctanoate;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol (PubChem CID 162037089) has the molecular formula C52H78O9 and a molecular weight of 847.19 g/mol. Its IUPAC name is methyl 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate;methyl 7-(3,5-dihydroxyphenyl)-7-methyloctanoate;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol.

Molecular Properties

• Compound Name: methyl 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate;methyl 7-(3,5-dihydroxyphenyl)-7-methyloctanoate;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol
• PubChem CID: 162037089
• Molecular Formula: C52H78O9
• Molecular Weight: 847.19 g/mol
• Exact Mass: 846.56
• IUPAC Name: methyl 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate;methyl 7-(3,5-dihydroxyphenyl)-7-methyloctanoate;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol
• SMILES: C=C(C)[C@H]1C=CC(C)(O)CC1.COC(=O)CCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21.COC(=O)CCCCCC(C)(C)c1cc(O)cc(O)c1
• InChI: InChI=1S/C26H38O4.C16H24O4.C10H16O/c1-17-11-12-20-19(14-17)24-21(27)15-18(16-22(24)30-26(20,4)5)25(2,3)13-9-7-8-10-23(28)29-6;1-16(2,8-6-4-5-7-15(19)20-3)12-9-13(17)11-14(18)10-12;1-8(2)9-4-6-10(3,11)7-5-9/h11,15-16,19-20,27H,7-10,12-14H2,1-6H3;9-11,17-18H,4-8H2,1-3H3;4,6,9,11H,1,5,7H2,2-3H3/t19-,20-;;9-,10?/m1.0/s1
• InChIKey: YWUCWVFKPUJAPH-MTZMEXEJSA-N
• XLogP: 12.18
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.19
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate;methyl 7-(3,5-dihydroxyphenyl)-7-methyloctanoate;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol?

The IUPAC name of methyl 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate;methyl 7-(3,5-dihydroxyphenyl)-7-methyloctanoate;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol (CID 162037089) is methyl 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate;methyl 7-(3,5-dihydroxyphenyl)-7-methyloctanoate;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol.

What is the SMILES notation for methyl 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate;methyl 7-(3,5-dihydroxyphenyl)-7-methyloctanoate;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol?

The canonical SMILES for methyl 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate;methyl 7-(3,5-dihydroxyphenyl)-7-methyloctanoate;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol is C=C(C)[C@H]1C=CC(C)(O)CC1.COC(=O)CCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21.COC(=O)CCCCCC(C)(C)c1cc(O)cc(O)c1.

What is the InChIKey of methyl 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate;methyl 7-(3,5-dihydroxyphenyl)-7-methyloctanoate;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol?

The InChIKey is YWUCWVFKPUJAPH-MTZMEXEJSA-N. The full InChI is InChI=1S/C26H38O4.C16H24O4.C10H16O/c1-17-11-12-20-19(14-17)24-21(27)15-18(16-22(24)30-26(20,4)5)25(2,3)13-9-7-8-10-23(28)29-6;1-16(2,8-6-4-5-7-15(19)20-3)12-9-13(17)11-14(18)10-12;1-8(2)9-4-6-10(3,11)7-5-9/h11,15-16,19-20,27H,7-10,12-14H2,1-6H3;9-11,17-18H,4-8H2,1-3H3;4,6,9,11H,1,5,7H2,2-3H3/t19-,20-;;9-,10?/m1.0/s1.

What are the key properties of methyl 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate;methyl 7-(3,5-dihydroxyphenyl)-7-methyloctanoate;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol?

methyl 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate;methyl 7-(3,5-dihydroxyphenyl)-7-methyloctanoate;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol has a molecular weight of 847.19 g/mol, XLogP of 12.18, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate;methyl 7-(3,5-dihydroxyphenyl)-7-methyloctanoate;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol is sourced from PubChem (CID 162037089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).