(5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;1-hydroxy-6,6,9-trimethyl-3-pentyl-8,9-dihydro-7H-benzo[c]chromen-10-one

C42H58O6 — CID 161372351

About (5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;1-hydroxy-6,6,9-trimethyl-3-pentyl-8,9-dihydro-7H-benzo[c]chromen-10-one

(5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;1-hydroxy-6,6,9-trimethyl-3-pentyl-8,9-dihydro-7H-benzo[c]chromen-10-one (PubChem CID 161372351) has the molecular formula C42H58O6 and a molecular weight of 658.92 g/mol. Its IUPAC name is (5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;1-hydroxy-6,6,9-trimethyl-3-pentyl-8,9-dihydro-7H-benzo[c]chromen-10-one.

Molecular Properties

• Compound Name: (5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;1-hydroxy-6,6,9-trimethyl-3-pentyl-8,9-dihydro-7H-benzo[c]chromen-10-one
• PubChem CID: 161372351
• Molecular Formula: C42H58O6
• Molecular Weight: 658.92 g/mol
• Exact Mass: 658.42
• IUPAC Name: (5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;1-hydroxy-6,6,9-trimethyl-3-pentyl-8,9-dihydro-7H-benzo[c]chromen-10-one
• SMILES: C=C(C)[C@@H]1CC[C@](C)(O)[C@H]2Oc3cc(CCCCC)cc(O)c3[C@@H]12.CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C(=O)C(C)CC1
• InChI: InChI=1S/C21H28O3.C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-21(3,4)15-10-9-13(2)20(23)18(15)19;1-5-6-7-8-14-11-16(22)19-17(12-14)24-20-18(19)15(13(2)3)9-10-21(20,4)23/h11-13,22H,5-10H2,1-4H3;11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3/t;15-,18+,20-,21-/m.0/s1
• InChIKey: VQPYJCHCTCLYJI-HGOGESHLSA-N
• XLogP: 9.76
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.92
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 (5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;1-hydroxy-6,6,9-trimethyl-3-pentyl-8,9-dihydro-7H-benzo[c]chromen-10-one?

The IUPAC name of (5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;1-hydroxy-6,6,9-trimethyl-3-pentyl-8,9-dihydro-7H-benzo[c]chromen-10-one (CID 161372351) is (5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;1-hydroxy-6,6,9-trimethyl-3-pentyl-8,9-dihydro-7H-benzo[c]chromen-10-one.

What is the SMILES notation for (5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;1-hydroxy-6,6,9-trimethyl-3-pentyl-8,9-dihydro-7H-benzo[c]chromen-10-one?

The canonical SMILES for (5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;1-hydroxy-6,6,9-trimethyl-3-pentyl-8,9-dihydro-7H-benzo[c]chromen-10-one is C=C(C)[C@@H]1CC[C@](C)(O)[C@H]2Oc3cc(CCCCC)cc(O)c3[C@@H]12.CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C(=O)C(C)CC1.

What is the InChIKey of (5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;1-hydroxy-6,6,9-trimethyl-3-pentyl-8,9-dihydro-7H-benzo[c]chromen-10-one?

The InChIKey is VQPYJCHCTCLYJI-HGOGESHLSA-N. The full InChI is InChI=1S/C21H28O3.C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-21(3,4)15-10-9-13(2)20(23)18(15)19;1-5-6-7-8-14-11-16(22)19-17(12-14)24-20-18(19)15(13(2)3)9-10-21(20,4)23/h11-13,22H,5-10H2,1-4H3;11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3/t;15-,18+,20-,21-/m.0/s1.

What are the key properties of (5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;1-hydroxy-6,6,9-trimethyl-3-pentyl-8,9-dihydro-7H-benzo[c]chromen-10-one?

(5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;1-hydroxy-6,6,9-trimethyl-3-pentyl-8,9-dihydro-7H-benzo[c]chromen-10-one has a molecular weight of 658.92 g/mol, XLogP of 9.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;1-hydroxy-6,6,9-trimethyl-3-pentyl-8,9-dihydro-7H-benzo[c]chromen-10-one is sourced from PubChem (CID 161372351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).