(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol

C63H86O6 — CID 161134668

IUPAC(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)CC21.CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=CC21.CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIInChI=1S/2C21H30O2.C21H26O2/c3*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/h11-13,16-17,22H,5-10H2,1-4H3;9,12-13,16-17,22H,5-8,10-11H2,1-4H3;9-13,22H,5-8H2,1-4H3/t2*16?,17-;/m11./s1
InChIKeyUMQDGASKKGGOCK-MRELXXJNSA-N
MW939.37 g/mol
LogP17.20
Rot. Bonds12

About (6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol

(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol (PubChem CID 161134668) has the molecular formula C63H86O6 and a molecular weight of 939.37 g/mol. Its IUPAC name is (6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol
PubChem CID161134668
Molecular FormulaC63H86O6
Molecular Weight939.37 g/mol
Exact Mass938.64
IUPAC Name(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)CC21.CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=CC21.CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIInChI=1S/2C21H30O2.C21H26O2/c3*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/h11-13,16-17,22H,5-10H2,1-4H3;9,12-13,16-17,22H,5-8,10-11H2,1-4H3;9-13,22H,5-8H2,1-4H3/t2*16?,17-;/m11./s1
InChIKeyUMQDGASKKGGOCK-MRELXXJNSA-N
XLogP17.20
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.37
LogP ≤ 517.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol with MolForge

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Related Compounds

(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 160843139
6-[6-[(6aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]hexyl]-6,9-dimethyl-3-pentylbenzo[c]chromen-1-ol
CID 137474886
(6aR,10aR)-3-butyl-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid;(6aR,10aR)-3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-3-butyl-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;3-butyl-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid;3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 159126080
3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 78411013
(6aS,10aS)-3-hexyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 155318981
1-[2-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]ethoxy]-6,6,9-trimethyl-3-pentylbenzo[c]chromene
CID 172914325
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene-1,3-diol;2-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)-5-pentylbenzene-1,3-diol;6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentyl-6a,7,8,9-tetrahydrobenzo[c]chromen-1-ol
CID 167532519
4-methylbenzenesulfonic acid;6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 24837520
(6aR,10aR)-6,6,9-trimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 11120702
(6aR,10aR)-9-methyl-3-pentyl-6,6-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 59370858
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;tritiomethane
CID 158664241
2-methyl-3-methylidenehex-1-ene;6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 143815465

Frequently Asked Questions

What is the IUPAC name of (6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol?
The IUPAC name of (6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol (CID 161134668) is (6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol.
What is the SMILES notation for (6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol?
The canonical SMILES for (6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol is CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)CC21.CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=CC21.CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2.
What is the InChIKey of (6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol?
The InChIKey is UMQDGASKKGGOCK-MRELXXJNSA-N. The full InChI is InChI=1S/2C21H30O2.C21H26O2/c3*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/h11-13,16-17,22H,5-10H2,1-4H3;9,12-13,16-17,22H,5-8,10-11H2,1-4H3;9-13,22H,5-8H2,1-4H3/t2*16?,17-;/m11./s1.
What are the key properties of (6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol?
(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol has a molecular weight of 939.37 g/mol, XLogP of 17.20, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol is sourced from PubChem (CID 161134668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).