(6aR,10aR)-3-[2-(3,5-dimethylphenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

C27H34O2 — CID 44593427

IUPAC(6aR,10aR)-3-[2-(3,5-dimethylphenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cc(C)cc(C)c3)cc1OC2(C)C
InChIInChI=1S/C27H34O2/c1-16-8-9-22-21(13-16)25-23(28)14-20(15-24(25)29-27(22,6)7)26(4,5)19-11-17(2)10-18(3)12-19/h8,10-12,14-15,21-22,28H,9,13H2,1-7H3/t21-,22-/m1/s1
InChIKeyOWIJKSMNUUFXND-FGZHOGPDSA-N
MW390.57 g/mol
LogP6.95
Rot. Bonds2

About (6aR,10aR)-3-[2-(3,5-dimethylphenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

(6aR,10aR)-3-[2-(3,5-dimethylphenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 44593427) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is (6aR,10aR)-3-[2-(3,5-dimethylphenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aR,10aR)-3-[2-(3,5-dimethylphenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
PubChem CID44593427
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Name(6aR,10aR)-3-[2-(3,5-dimethylphenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cc(C)cc(C)c3)cc1OC2(C)C
InChIInChI=1S/C27H34O2/c1-16-8-9-22-21(13-16)25-23(28)14-20(15-24(25)29-27(22,6)7)26(4,5)19-11-17(2)10-18(3)12-19/h8,10-12,14-15,21-22,28H,9,13H2,1-7H3/t21-,22-/m1/s1
InChIKeyOWIJKSMNUUFXND-FGZHOGPDSA-N
XLogP6.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(10aR)-3-tert-butyl-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 143174069
(6aR,10aR)-3-[2-(4-chlorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 24863255
3-(2,6-dimethylheptan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10237231
3-(dimethylamino)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 609439
2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-bromo-2-methylpentanoic acid
CID 121283193
(10aR)-6,6,9-trimethyl-3-[2-methyl-3-(pyrazol-1-ylmethyl)pentan-2-yl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 71129517
3-[2-[(10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoyl]oxypropyliminoazanide
CID 156672787
3-bromopropyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate
CID 118620635
6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-6-methyl-N-piperidin-1-ylheptanamide
CID 10766696
5-nitrooxypentyl 2,2-difluoro-2-(1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl)acetate
CID 118620336
1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]cyclohexane-1-carbonitrile
CID 11653233
3-[(Z)-hex-1-enyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10042068

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-3-[2-(3,5-dimethylphenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of (6aR,10aR)-3-[2-(3,5-dimethylphenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (CID 44593427) is (6aR,10aR)-3-[2-(3,5-dimethylphenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for (6aR,10aR)-3-[2-(3,5-dimethylphenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6aR,10aR)-3-[2-(3,5-dimethylphenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cc(C)cc(C)c3)cc1OC2(C)C.
What is the InChIKey of (6aR,10aR)-3-[2-(3,5-dimethylphenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is OWIJKSMNUUFXND-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H34O2/c1-16-8-9-22-21(13-16)25-23(28)14-20(15-24(25)29-27(22,6)7)26(4,5)19-11-17(2)10-18(3)12-19/h8,10-12,14-15,21-22,28H,9,13H2,1-7H3/t21-,22-/m1/s1.
What are the key properties of (6aR,10aR)-3-[2-(3,5-dimethylphenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
(6aR,10aR)-3-[2-(3,5-dimethylphenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 390.57 g/mol, XLogP of 6.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-3-[2-(3,5-dimethylphenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 44593427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).