(5aS,6S,9R,9aR)-1,6-dihydroxy-6-methyl-9-prop-1-en-2-yl-3-propyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylic acid;(6aR,9S)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;(6aR,9R)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;methane;6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene

C105H150O15 — CID 167642345

About (5aS,6S,9R,9aR)-1,6-dihydroxy-6-methyl-9-prop-1-en-2-yl-3-propyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylic acid;(6aR,9S)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;(6aR,9R)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;methane;6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene

(5aS,6S,9R,9aR)-1,6-dihydroxy-6-methyl-9-prop-1-en-2-yl-3-propyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylic acid;(6aR,9S)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;(6aR,9R)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;methane;6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene (PubChem CID 167642345) has the molecular formula C105H150O15 and a molecular weight of 1652.34 g/mol. Its IUPAC name is (5aS,6S,9R,9aR)-1,6-dihydroxy-6-methyl-9-prop-1-en-2-yl-3-propyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylic acid;(6aR,9S)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;(6aR,9R)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;methane;6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene.

Molecular Properties

• Compound Name: (5aS,6S,9R,9aR)-1,6-dihydroxy-6-methyl-9-prop-1-en-2-yl-3-propyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylic acid;(6aR,9S)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;(6aR,9R)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;methane;6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene
• PubChem CID: 167642345
• Molecular Formula: C105H150O15
• Molecular Weight: 1652.34 g/mol
• Exact Mass: 1651.10
• IUPAC Name: (5aS,6S,9R,9aR)-1,6-dihydroxy-6-methyl-9-prop-1-en-2-yl-3-propyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylic acid;(6aR,9S)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;(6aR,9R)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;methane;6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene
• SMILES: C.C=C(C)[C@@H]1CC[C@](C)(O)[C@H]2Oc3c(C(=O)O)c(CCC)cc(O)c3[C@@H]12.CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C(O)C(C)(O)CC1.CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](C)C=C21.CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](C)C=C21.CCCCCc1cc2c3c(c1)OC(C)(C)C1CCC(C)(CC31)O2
• InChI: InChI=1S/C21H30O4.3C21H30O2.C20H26O5.CH4/c1-5-6-7-8-13-11-15(22)18-16(12-13)25-20(2,3)14-9-10-21(4,24)19(23)17(14)18;1-5-6-7-8-14-11-17-19-15-13-21(4,23-18(19)12-14)10-9-16(15)20(2,3)22-17;2*1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15;1-5-6-11-9-13(21)16-15-12(10(2)3)7-8-20(4,24)18(15)25-17(16)14(11)19(22)23;/h11-12,19,22-24H,5-10H2,1-4H3;11-12,15-16H,5-10,13H2,1-4H3;2*11-14,17,22H,5-10H2,1-4H3;9,12,15,18,21,24H,2,5-8H2,1,3-4H3,(H,22,23);1H4/t;;14-,17+;14-,17-;12-,15+,18-,20-;/m..010./s1
• InChIKey: PIPMAXGFOMHGTC-PZKNVJMZSA-N
• XLogP: 25.29
• TPSA: 234.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1652.34
LogP ≤ 5	25.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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)-1,6-dihydroxy-6-methyl-9-prop-1-en-2-yl-3-propyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylic acid;(6aR,9S)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;(6aR,9R)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;methane;6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene?

The IUPAC name of (5aS,6S,9R,9aR)-1,6-dihydroxy-6-methyl-9-prop-1-en-2-yl-3-propyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylic acid;(6aR,9S)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;(6aR,9R)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;methane;6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene (CID 167642345) is (5aS,6S,9R,9aR)-1,6-dihydroxy-6-methyl-9-prop-1-en-2-yl-3-propyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylic acid;(6aR,9S)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;(6aR,9R)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;methane;6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene.

What is the SMILES notation for (5aS,6S,9R,9aR)-1,6-dihydroxy-6-methyl-9-prop-1-en-2-yl-3-propyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylic acid;(6aR,9S)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;(6aR,9R)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;methane;6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene?

The canonical SMILES for (5aS,6S,9R,9aR)-1,6-dihydroxy-6-methyl-9-prop-1-en-2-yl-3-propyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylic acid;(6aR,9S)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;(6aR,9R)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;methane;6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene is C.C=C(C)[C@@H]1CC[C@](C)(O)[C@H]2Oc3c(C(=O)O)c(CCC)cc(O)c3[C@@H]12.CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C(O)C(C)(O)CC1.CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](C)C=C21.CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](C)C=C21.CCCCCc1cc2c3c(c1)OC(C)(C)C1CCC(C)(CC31)O2.

What is the InChIKey of (5aS,6S,9R,9aR)-1,6-dihydroxy-6-methyl-9-prop-1-en-2-yl-3-propyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylic acid;(6aR,9S)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;(6aR,9R)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;methane;6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene?

The InChIKey is PIPMAXGFOMHGTC-PZKNVJMZSA-N. The full InChI is InChI=1S/C21H30O4.3C21H30O2.C20H26O5.CH4/c1-5-6-7-8-13-11-15(22)18-16(12-13)25-20(2,3)14-9-10-21(4,24)19(23)17(14)18;1-5-6-7-8-14-11-17-19-15-13-21(4,23-18(19)12-14)10-9-16(15)20(2,3)22-17;2*1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15;1-5-6-11-9-13(21)16-15-12(10(2)3)7-8-20(4,24)18(15)25-17(16)14(11)19(22)23;/h11-12,19,22-24H,5-10H2,1-4H3;11-12,15-16H,5-10,13H2,1-4H3;2*11-14,17,22H,5-10H2,1-4H3;9,12,15,18,21,24H,2,5-8H2,1,3-4H3,(H,22,23);1H4/t;;14-,17+;14-,17-;12-,15+,18-,20-;/m..010./s1.

What are the key properties of (5aS,6S,9R,9aR)-1,6-dihydroxy-6-methyl-9-prop-1-en-2-yl-3-propyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylic acid;(6aR,9S)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;(6aR,9R)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;methane;6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene?

(5aS,6S,9R,9aR)-1,6-dihydroxy-6-methyl-9-prop-1-en-2-yl-3-propyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylic acid;(6aR,9S)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;(6aR,9R)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;methane;6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene has a molecular weight of 1652.34 g/mol, XLogP of 25.29, 20 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5aS,6S,9R,9aR)-1,6-dihydroxy-6-methyl-9-prop-1-en-2-yl-3-propyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylic acid;(6aR,9S)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;(6aR,9R)-6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol;methane;6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;1,5,5-trimethyl-9-pentyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-triene is sourced from PubChem (CID 167642345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).