(4bS,5S,8aS)-1-bromo-5-[(2-bromo-5-hydroxyphenyl)methyl]-4b-methyl-5,6,7,8,8a,9-hexahydrofluoren-4-ol

C21H22Br2O2 — CID 167054682

IUPAC(4bS,5S,8aS)-1-bromo-5-[(2-bromo-5-hydroxyphenyl)methyl]-4b-methyl-5,6,7,8,8a,9-hexahydrofluoren-4-ol
SMILESC[C@@]12c3c(O)ccc(Br)c3C[C@@H]1CCC[C@H]2Cc1cc(O)ccc1Br
InChIInChI=1S/C21H22Br2O2/c1-21-13(9-12-10-15(24)5-6-17(12)22)3-2-4-14(21)11-16-18(23)7-8-19(25)20(16)21/h5-8,10,13-14,24-25H,2-4,9,11H2,1H3/t13-,14-,21-/m0/s1
InChIKeyPDUBUBKLSWZQIW-RXSFTSLZSA-N
MW466.21 g/mol
LogP6.10
Rot. Bonds2

About (4bS,5S,8aS)-1-bromo-5-[(2-bromo-5-hydroxyphenyl)methyl]-4b-methyl-5,6,7,8,8a,9-hexahydrofluoren-4-ol

(4bS,5S,8aS)-1-bromo-5-[(2-bromo-5-hydroxyphenyl)methyl]-4b-methyl-5,6,7,8,8a,9-hexahydrofluoren-4-ol (PubChem CID 167054682) has the molecular formula C21H22Br2O2 and a molecular weight of 466.21 g/mol. Its IUPAC name is (4bS,5S,8aS)-1-bromo-5-[(2-bromo-5-hydroxyphenyl)methyl]-4b-methyl-5,6,7,8,8a,9-hexahydrofluoren-4-ol.

Molecular Properties

Compound Name(4bS,5S,8aS)-1-bromo-5-[(2-bromo-5-hydroxyphenyl)methyl]-4b-methyl-5,6,7,8,8a,9-hexahydrofluoren-4-ol
PubChem CID167054682
Molecular FormulaC21H22Br2O2
Molecular Weight466.21 g/mol
Exact Mass464.00
IUPAC Name(4bS,5S,8aS)-1-bromo-5-[(2-bromo-5-hydroxyphenyl)methyl]-4b-methyl-5,6,7,8,8a,9-hexahydrofluoren-4-ol
SMILESC[C@@]12c3c(O)ccc(Br)c3C[C@@H]1CCC[C@H]2Cc1cc(O)ccc1Br
InChIInChI=1S/C21H22Br2O2/c1-21-13(9-12-10-15(24)5-6-17(12)22)3-2-4-14(21)11-16-18(23)7-8-19(25)20(16)21/h5-8,10,13-14,24-25H,2-4,9,11H2,1H3/t13-,14-,21-/m0/s1
InChIKeyPDUBUBKLSWZQIW-RXSFTSLZSA-N
XLogP6.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.21
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4bS,5S,8aS)-1-bromo-5-[(2-bromo-5-hydroxyphenyl)methyl]-4b-methyl-5,6,7,8,8a,9-hexahydrofluoren-4-ol with MolForge

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Related Compounds

4-bromo-2-[(1R,2S)-1,2-dimethyl-3-methylene-cyclopentyl]-5-methyl-phenol
CID 470278
(8R,9S,13S,14S,17R)-17-[(3-bromophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10717985
4-Bromo-2-(1,2-dimethylbicyclo[3.1.0]hex-2-yl)-5-methylphenol
CID 99883
Laurinterol
CID 11471955
(8R,9S,13S,14S,17R)-17-[(2-bromophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10741814
4-bromo-2-[[(1S,2S,3S,6E)-3-bromo-2-[2-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-6-(iodomethylidene)-2-methylcyclohexyl]methyl]phenol
CID 145992281
4-Bromo 17b-Estradiol
CID 14334330
(8R,9S,13S,14S,17R)-4-bromo-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 88232657
4-bromo-2-[(1R,3S)-1,3-dimethyl-2-methylidenecyclopentyl]-5-methylphenol
CID 11000916
(8R,9S,13S,14S,17R)-17-[(3,5-dibromophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 54769805
4-bromo-2-[[(1S,2S,3S,6E)-3-bromo-2-[2-[(1S)-2,2-dimethyl-6-methylidenecyclohex-3-en-1-yl]ethyl]-6-(iodomethylidene)-2-methylcyclohexyl]methyl]phenol
CID 145981203
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

Frequently Asked Questions

What is the IUPAC name of (4bS,5S,8aS)-1-bromo-5-[(2-bromo-5-hydroxyphenyl)methyl]-4b-methyl-5,6,7,8,8a,9-hexahydrofluoren-4-ol?
The IUPAC name of (4bS,5S,8aS)-1-bromo-5-[(2-bromo-5-hydroxyphenyl)methyl]-4b-methyl-5,6,7,8,8a,9-hexahydrofluoren-4-ol (CID 167054682) is (4bS,5S,8aS)-1-bromo-5-[(2-bromo-5-hydroxyphenyl)methyl]-4b-methyl-5,6,7,8,8a,9-hexahydrofluoren-4-ol.
What is the SMILES notation for (4bS,5S,8aS)-1-bromo-5-[(2-bromo-5-hydroxyphenyl)methyl]-4b-methyl-5,6,7,8,8a,9-hexahydrofluoren-4-ol?
The canonical SMILES for (4bS,5S,8aS)-1-bromo-5-[(2-bromo-5-hydroxyphenyl)methyl]-4b-methyl-5,6,7,8,8a,9-hexahydrofluoren-4-ol is C[C@@]12c3c(O)ccc(Br)c3C[C@@H]1CCC[C@H]2Cc1cc(O)ccc1Br.
What is the InChIKey of (4bS,5S,8aS)-1-bromo-5-[(2-bromo-5-hydroxyphenyl)methyl]-4b-methyl-5,6,7,8,8a,9-hexahydrofluoren-4-ol?
The InChIKey is PDUBUBKLSWZQIW-RXSFTSLZSA-N. The full InChI is InChI=1S/C21H22Br2O2/c1-21-13(9-12-10-15(24)5-6-17(12)22)3-2-4-14(21)11-16-18(23)7-8-19(25)20(16)21/h5-8,10,13-14,24-25H,2-4,9,11H2,1H3/t13-,14-,21-/m0/s1.
What are the key properties of (4bS,5S,8aS)-1-bromo-5-[(2-bromo-5-hydroxyphenyl)methyl]-4b-methyl-5,6,7,8,8a,9-hexahydrofluoren-4-ol?
(4bS,5S,8aS)-1-bromo-5-[(2-bromo-5-hydroxyphenyl)methyl]-4b-methyl-5,6,7,8,8a,9-hexahydrofluoren-4-ol has a molecular weight of 466.21 g/mol, XLogP of 6.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,5S,8aS)-1-bromo-5-[(2-bromo-5-hydroxyphenyl)methyl]-4b-methyl-5,6,7,8,8a,9-hexahydrofluoren-4-ol is sourced from PubChem (CID 167054682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).