(6aR,10aR)-3-[2-(4-chlorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

C25H29ClO2 — CID 24863255

IUPAC(6aR,10aR)-3-[2-(4-chlorophenyl)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)c3ccc(Cl)cc3)cc1OC2(C)C
InChIInChI=1S/C25H29ClO2/c1-15-6-11-20-19(12-15)23-21(27)13-17(14-22(23)28-25(20,4)5)24(2,3)16-7-9-18(26)10-8-16/h6-10,13-14,19-20,27H,11-12H2,1-5H3/t19-,20-/m1/s1
InChIKeyIRTQKPRGPXHPGU-WOJBJXKFSA-N
MW396.96 g/mol
LogP6.98
Rot. Bonds2

About (6aR,10aR)-3-[2-(4-chlorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

(6aR,10aR)-3-[2-(4-chlorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 24863255) has the molecular formula C25H29ClO2 and a molecular weight of 396.96 g/mol. Its IUPAC name is (6aR,10aR)-3-[2-(4-chlorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aR,10aR)-3-[2-(4-chlorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
PubChem CID24863255
Molecular FormulaC25H29ClO2
Molecular Weight396.96 g/mol
Exact Mass396.19
IUPAC Name(6aR,10aR)-3-[2-(4-chlorophenyl)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)c3ccc(Cl)cc3)cc1OC2(C)C
InChIInChI=1S/C25H29ClO2/c1-15-6-11-20-19(12-15)23-21(27)13-17(14-22(23)28-25(20,4)5)24(2,3)16-7-9-18(26)10-8-16/h6-10,13-14,19-20,27H,11-12H2,1-5H3/t19-,20-/m1/s1
InChIKeyIRTQKPRGPXHPGU-WOJBJXKFSA-N
XLogP6.98
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.96
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-3-[2-(4-chlorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of (6aR,10aR)-3-[2-(4-chlorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (CID 24863255) is (6aR,10aR)-3-[2-(4-chlorophenyl)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-(4-chlorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6aR,10aR)-3-[2-(4-chlorophenyl)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)c3ccc(Cl)cc3)cc1OC2(C)C.
What is the InChIKey of (6aR,10aR)-3-[2-(4-chlorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is IRTQKPRGPXHPGU-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H29ClO2/c1-15-6-11-20-19(12-15)23-21(27)13-17(14-22(23)28-25(20,4)5)24(2,3)16-7-9-18(26)10-8-16/h6-10,13-14,19-20,27H,11-12H2,1-5H3/t19-,20-/m1/s1.
What are the key properties of (6aR,10aR)-3-[2-(4-chlorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
(6aR,10aR)-3-[2-(4-chlorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 396.96 g/mol, XLogP of 6.98, 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-(4-chlorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 24863255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).