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

C23H33BrO2 — CID 10717065

IUPAC(6aR,10aR)-3-(6-bromo-2-methylhexan-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)CCCCBr)cc1OC2(C)C
InChIInChI=1S/C23H33BrO2/c1-15-8-9-18-17(12-15)21-19(25)13-16(14-20(21)26-23(18,4)5)22(2,3)10-6-7-11-24/h8,13-14,17-18,25H,6-7,9-12H2,1-5H3/t17-,18-/m1/s1
InChIKeyRJPGJHLVEUSRRA-QZTJIDSGSA-N
MW421.42 g/mol
LogP6.85
Rot. Bonds5

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

(6aR,10aR)-3-(6-bromo-2-methylhexan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 10717065) has the molecular formula C23H33BrO2 and a molecular weight of 421.42 g/mol. Its IUPAC name is (6aR,10aR)-3-(6-bromo-2-methylhexan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aR,10aR)-3-(6-bromo-2-methylhexan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
PubChem CID10717065
Molecular FormulaC23H33BrO2
Molecular Weight421.42 g/mol
Exact Mass420.17
IUPAC Name(6aR,10aR)-3-(6-bromo-2-methylhexan-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)CCCCBr)cc1OC2(C)C
InChIInChI=1S/C23H33BrO2/c1-15-8-9-18-17(12-15)21-19(25)13-16(14-20(21)26-23(18,4)5)22(2,3)10-6-7-11-24/h8,13-14,17-18,25H,6-7,9-12H2,1-5H3/t17-,18-/m1/s1
InChIKeyRJPGJHLVEUSRRA-QZTJIDSGSA-N
XLogP6.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6aR,10aR)-3-(6-bromo-2-methylhexan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-3-(6-bromo-2-methylhexan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of (6aR,10aR)-3-(6-bromo-2-methylhexan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (CID 10717065) is (6aR,10aR)-3-(6-bromo-2-methylhexan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for (6aR,10aR)-3-(6-bromo-2-methylhexan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6aR,10aR)-3-(6-bromo-2-methylhexan-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)CCCCBr)cc1OC2(C)C.
What is the InChIKey of (6aR,10aR)-3-(6-bromo-2-methylhexan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is RJPGJHLVEUSRRA-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H33BrO2/c1-15-8-9-18-17(12-15)21-19(25)13-16(14-20(21)26-23(18,4)5)22(2,3)10-6-7-11-24/h8,13-14,17-18,25H,6-7,9-12H2,1-5H3/t17-,18-/m1/s1.
What are the key properties of (6aR,10aR)-3-(6-bromo-2-methylhexan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
(6aR,10aR)-3-(6-bromo-2-methylhexan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 421.42 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-3-(6-bromo-2-methylhexan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 10717065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).