(E,6R)-6-[(1R,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2-methylhept-3-ene-2,6-diol

C15H26BrClO2 — CID 162877139

IUPAC(E,6R)-6-[(1R,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2-methylhept-3-ene-2,6-diol
SMILESCC(C)(O)/C=C/C[C@@](C)(O)[C@@H]1CC[C@@](C)(Br)[C@H](Cl)C1
InChIInChI=1S/C15H26BrClO2/c1-13(2,18)7-5-8-15(4,19)11-6-9-14(3,16)12(17)10-11/h5,7,11-12,18-19H,6,8-10H2,1-4H3/b7-5+/t11-,12-,14-,15-/m1/s1
InChIKeyFEQAISWHFUFFRA-LHKAJNKPSA-N
MW353.73 g/mol
LogP4.02
Rot. Bonds4

About (E,6R)-6-[(1R,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2-methylhept-3-ene-2,6-diol

(E,6R)-6-[(1R,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2-methylhept-3-ene-2,6-diol (PubChem CID 162877139) has the molecular formula C15H26BrClO2 and a molecular weight of 353.73 g/mol. Its IUPAC name is (E,6R)-6-[(1R,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2-methylhept-3-ene-2,6-diol.

Molecular Properties

Compound Name(E,6R)-6-[(1R,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2-methylhept-3-ene-2,6-diol
PubChem CID162877139
Molecular FormulaC15H26BrClO2
Molecular Weight353.73 g/mol
Exact Mass352.08
IUPAC Name(E,6R)-6-[(1R,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2-methylhept-3-ene-2,6-diol
SMILESCC(C)(O)/C=C/C[C@@](C)(O)[C@@H]1CC[C@@](C)(Br)[C@H](Cl)C1
InChIInChI=1S/C15H26BrClO2/c1-13(2,18)7-5-8-15(4,19)11-6-9-14(3,16)12(17)10-11/h5,7,11-12,18-19H,6,8-10H2,1-4H3/b7-5+/t11-,12-,14-,15-/m1/s1
InChIKeyFEQAISWHFUFFRA-LHKAJNKPSA-N
XLogP4.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.73
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,8R,9R,10R,13S,14S,16S,17R)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 90956955
(E)-5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methylpent-3-en-2-ol
CID 5318339
(E,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol
CID 163014207
(E,6R)-6-[(2S,5S)-5-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol
CID 46703589
(3S,8S,9R,10R,13R,14S)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 171320081
6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylhepta-3,6-dien-2-ol
CID 75220676
[(3R,8R,10R,12R,14R)-12-acetyloxy-17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91270349
(1R,2R,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
CID 10774556
(1S,2S,4S)-4-[(2R)-1,2-dihydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol
CID 101151712
2-[4-ethenyl-3-(2-hydroxypropan-2-yl)-4-methylcyclohexyl]propan-2-ol
CID 163027989
(1S,2R,4S)-1,2-dibromo-4-[(2S)-1,2-dibromopropan-2-yl]-1-methylcyclohexane
CID 124934804
(1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
CID 100915935

Frequently Asked Questions

What is the IUPAC name of (E,6R)-6-[(1R,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2-methylhept-3-ene-2,6-diol?
The IUPAC name of (E,6R)-6-[(1R,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2-methylhept-3-ene-2,6-diol (CID 162877139) is (E,6R)-6-[(1R,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2-methylhept-3-ene-2,6-diol.
What is the SMILES notation for (E,6R)-6-[(1R,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2-methylhept-3-ene-2,6-diol?
The canonical SMILES for (E,6R)-6-[(1R,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2-methylhept-3-ene-2,6-diol is CC(C)(O)/C=C/C[C@@](C)(O)[C@@H]1CC[C@@](C)(Br)[C@H](Cl)C1.
What is the InChIKey of (E,6R)-6-[(1R,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2-methylhept-3-ene-2,6-diol?
The InChIKey is FEQAISWHFUFFRA-LHKAJNKPSA-N. The full InChI is InChI=1S/C15H26BrClO2/c1-13(2,18)7-5-8-15(4,19)11-6-9-14(3,16)12(17)10-11/h5,7,11-12,18-19H,6,8-10H2,1-4H3/b7-5+/t11-,12-,14-,15-/m1/s1.
What are the key properties of (E,6R)-6-[(1R,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2-methylhept-3-ene-2,6-diol?
(E,6R)-6-[(1R,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2-methylhept-3-ene-2,6-diol has a molecular weight of 353.73 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-6-[(1R,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2-methylhept-3-ene-2,6-diol is sourced from PubChem (CID 162877139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).