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

C41H58O5 — CID 164988401

IUPAC(5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;3-butyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol
SMILESC=C(C)[C@@H]1CC[C@](C)(O)[C@H]2Oc3cc(CCCCC)cc(O)c3[C@@H]12.CCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2CC(C)CC1
InChIInChI=1S/C21H30O3.C20H28O2/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-20-18(19)15(13(2)3)9-10-21(20,4)23;1-5-6-7-14-11-17(21)19-15-10-13(2)8-9-16(15)20(3,4)22-18(19)12-14/h11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3;11-13,21H,5-10H2,1-4H3/t15-,18+,20-,21-;/m0./s1
InChIKeyGMPNKNTUKKSHTP-PYQIRQBWSA-N
MW630.91 g/mol
LogP10.19
Rot. Bonds8

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;3-butyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol

(5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;3-butyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 164988401) has the molecular formula C41H58O5 and a molecular weight of 630.91 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;3-butyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol.

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;3-butyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol
PubChem CID164988401
Molecular FormulaC41H58O5
Molecular Weight630.91 g/mol
Exact Mass630.43
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;3-butyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol
SMILESC=C(C)[C@@H]1CC[C@](C)(O)[C@H]2Oc3cc(CCCCC)cc(O)c3[C@@H]12.CCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2CC(C)CC1
InChIInChI=1S/C21H30O3.C20H28O2/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-20-18(19)15(13(2)3)9-10-21(20,4)23;1-5-6-7-14-11-17(21)19-15-10-13(2)8-9-16(15)20(3,4)22-18(19)12-14/h11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3;11-13,21H,5-10H2,1-4H3/t15-,18+,20-,21-;/m0./s1
InChIKeyGMPNKNTUKKSHTP-PYQIRQBWSA-N
XLogP10.19
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.91
LogP ≤ 510.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;3-butyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol with MolForge

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Related Compounds

(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
(9R)-3-ethyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol
CID 155396490
(9R)-1-hydroxy-6,6-dimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 170915590
6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-1,10-diol
CID 145320341
(8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol
CID 172516483
(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
(9R)-10-ethoxy-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9-diol
CID 154790906
(5aS,6S,9R,9aR)-6,9-dimethyl-3-pentyl-9-prop-1-en-2-yl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;(5aS,6S,9R,9aR)-6,9-dimethyl-9-prop-1-en-2-yl-3-propyl-5a,7,8,9a-tetrahydrodibenzofuran-1,6-diol;9-(2-hydroxypropan-2-yl)-6-methyl-3-propyl-5a,6,7,8,9,9a-hexahydrodibenzofuran-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;(9R,10R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol;(9S,10S)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol
CID 162180332
(9R,10R)-3-butyl-10-ethoxy-6,6,9-trimethyl-8,10-dihydro-7H-benzo[c]chromene-1,9-diol
CID 168765922
methyl 1,6-dihydroxy-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-carboxylate
CID 162848689
(5aS,6S,9R,9aR)-1,6-dihydroxy-6-methyl-9-prop-1-en-2-yl-3-propyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-2-carboxylic acid;(1R,9R,14R)-3-hydroxy-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid
CID 163856006
methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
CID 162009932

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;3-butyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol?
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;3-butyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol (CID 164988401) 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;3-butyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol.
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;3-butyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol?
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;3-butyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol is C=C(C)[C@@H]1CC[C@](C)(O)[C@H]2Oc3cc(CCCCC)cc(O)c3[C@@H]12.CCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2CC(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;3-butyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is GMPNKNTUKKSHTP-PYQIRQBWSA-N. The full InChI is InChI=1S/C21H30O3.C20H28O2/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-20-18(19)15(13(2)3)9-10-21(20,4)23;1-5-6-7-14-11-17(21)19-15-10-13(2)8-9-16(15)20(3,4)22-18(19)12-14/h11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3;11-13,21H,5-10H2,1-4H3/t15-,18+,20-,21-;/m0./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;3-butyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol?
(5aS,6S,9R,9aR)-6-methyl-3-pentyl-9-prop-1-en-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol;3-butyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 630.91 g/mol, XLogP of 10.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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;3-butyl-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 164988401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).