4-bromo-2-[5-bromo-3-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-2-hydroxy-6-methylphenyl]-6-[(1R,2S,5S)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-methylphenol

C30H36Br2O2 — CID 11692800

IUPAC4-bromo-2-[5-bromo-3-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-2-hydroxy-6-methylphenyl]-6-[(1R,2S,5S)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-methylphenol
SMILESCc1c(Br)cc([C@]2(C)CC[C@@H]3C[C@@]32C)c(O)c1-c1c(C)c(Br)cc([C@@]2(C)CC[C@H]3C[C@]32C)c1O
InChIInChI=1S/C30H36Br2O2/c1-15-21(31)11-19(27(3)9-7-17-13-29(17,27)5)25(33)23(15)24-16(2)22(32)12-20(26(24)34)28(4)10-8-18-14-30(18,28)6/h11-12,17-18,33-34H,7-10,13-14H2,1-6H3/t17-,18+,27+,28-,29+,30-
InChIKeyWNXJPDLXUDICTR-NPOVIVDJSA-N
MW588.42 g/mol
LogP9.06
Rot. Bonds3

About 4-bromo-2-[5-bromo-3-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-2-hydroxy-6-methylphenyl]-6-[(1R,2S,5S)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-methylphenol

4-bromo-2-[5-bromo-3-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-2-hydroxy-6-methylphenyl]-6-[(1R,2S,5S)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-methylphenol (PubChem CID 11692800) has the molecular formula C30H36Br2O2 and a molecular weight of 588.42 g/mol. Its IUPAC name is 4-bromo-2-[5-bromo-3-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-2-hydroxy-6-methylphenyl]-6-[(1R,2S,5S)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-methylphenol.

Molecular Properties

Compound Name4-bromo-2-[5-bromo-3-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-2-hydroxy-6-methylphenyl]-6-[(1R,2S,5S)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-methylphenol
PubChem CID11692800
Molecular FormulaC30H36Br2O2
Molecular Weight588.42 g/mol
Exact Mass586.11
IUPAC Name4-bromo-2-[5-bromo-3-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-2-hydroxy-6-methylphenyl]-6-[(1R,2S,5S)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-methylphenol
SMILESCc1c(Br)cc([C@]2(C)CC[C@@H]3C[C@@]32C)c(O)c1-c1c(C)c(Br)cc([C@@]2(C)CC[C@H]3C[C@]32C)c1O
InChIInChI=1S/C30H36Br2O2/c1-15-21(31)11-19(27(3)9-7-17-13-29(17,27)5)25(33)23(15)24-16(2)22(32)12-20(26(24)34)28(4)10-8-18-14-30(18,28)6/h11-12,17-18,33-34H,7-10,13-14H2,1-6H3/t17-,18+,27+,28-,29+,30-
InChIKeyWNXJPDLXUDICTR-NPOVIVDJSA-N
XLogP9.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.42
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-bromo-2-[5-bromo-3-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-2-hydroxy-6-methylphenyl]-6-[(1R,2S,5S)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-methylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[5-bromo-3-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-2-hydroxy-6-methylphenyl]-6-[(1R,2S,5S)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-methylphenol?
The IUPAC name of 4-bromo-2-[5-bromo-3-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-2-hydroxy-6-methylphenyl]-6-[(1R,2S,5S)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-methylphenol (CID 11692800) is 4-bromo-2-[5-bromo-3-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-2-hydroxy-6-methylphenyl]-6-[(1R,2S,5S)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-methylphenol.
What is the SMILES notation for 4-bromo-2-[5-bromo-3-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-2-hydroxy-6-methylphenyl]-6-[(1R,2S,5S)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-methylphenol?
The canonical SMILES for 4-bromo-2-[5-bromo-3-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-2-hydroxy-6-methylphenyl]-6-[(1R,2S,5S)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-methylphenol is Cc1c(Br)cc([C@]2(C)CC[C@@H]3C[C@@]32C)c(O)c1-c1c(C)c(Br)cc([C@@]2(C)CC[C@H]3C[C@]32C)c1O.
What is the InChIKey of 4-bromo-2-[5-bromo-3-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-2-hydroxy-6-methylphenyl]-6-[(1R,2S,5S)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-methylphenol?
The InChIKey is WNXJPDLXUDICTR-NPOVIVDJSA-N. The full InChI is InChI=1S/C30H36Br2O2/c1-15-21(31)11-19(27(3)9-7-17-13-29(17,27)5)25(33)23(15)24-16(2)22(32)12-20(26(24)34)28(4)10-8-18-14-30(18,28)6/h11-12,17-18,33-34H,7-10,13-14H2,1-6H3/t17-,18+,27+,28-,29+,30-.
What are the key properties of 4-bromo-2-[5-bromo-3-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-2-hydroxy-6-methylphenyl]-6-[(1R,2S,5S)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-methylphenol?
4-bromo-2-[5-bromo-3-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-2-hydroxy-6-methylphenyl]-6-[(1R,2S,5S)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-methylphenol has a molecular weight of 588.42 g/mol, XLogP of 9.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[5-bromo-3-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-2-hydroxy-6-methylphenyl]-6-[(1R,2S,5S)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-methylphenol is sourced from PubChem (CID 11692800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).