(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol

C31H43ClO4Si — CID 157281223

IUPAC(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol
SMILESCC[C@H]1OC(O)(c2ccc(Cl)c(Cc3ccc(OC4C[C@@H]5C[C@@H]5C4)cc3)c2)[C@H](O[Si](C)(C)C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C31H43ClO4Si/c1-7-29-19(2)20(3)30(36-37(4,5)6)31(33,35-29)25-10-13-28(32)24(16-25)14-21-8-11-26(12-9-21)34-27-17-22-15-23(22)18-27/h8-13,16,19-20,22-23,27,29-30,33H,7,14-15,17-18H2,1-6H3/t19-,20-,22-,23+,27?,29+,30+,31?/m0/s1
InChIKeyWKSVRTKBTNOVJO-DTTMDAQZSA-N
MW543.22 g/mol
LogP7.55
Rot. Bonds8

About (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol

(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol (PubChem CID 157281223) has the molecular formula C31H43ClO4Si and a molecular weight of 543.22 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol
PubChem CID157281223
Molecular FormulaC31H43ClO4Si
Molecular Weight543.22 g/mol
Exact Mass542.26
IUPAC Name(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol
SMILESCC[C@H]1OC(O)(c2ccc(Cl)c(Cc3ccc(OC4C[C@@H]5C[C@@H]5C4)cc3)c2)[C@H](O[Si](C)(C)C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C31H43ClO4Si/c1-7-29-19(2)20(3)30(36-37(4,5)6)31(33,35-29)25-10-13-28(32)24(16-25)14-21-8-11-26(12-9-21)34-27-17-22-15-23(22)18-27/h8-13,16,19-20,22-23,27,29-30,33H,7,14-15,17-18H2,1-6H3/t19-,20-,22-,23+,27?,29+,30+,31?/m0/s1
InChIKeyWKSVRTKBTNOVJO-DTTMDAQZSA-N
XLogP7.55
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.22
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol
CID 155905990
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol
CID 131736378
(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol
CID 58343637
(3R,4S,5S,6R)-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol
CID 58343628
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]phenyl]-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol
CID 131736385
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-cyclobutyloxyphenyl)methyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 140524198
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 67131388
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclobutyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 24952984
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 24952636
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(oxan-4-yloxy)phenyl]methyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 67131587
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 134331209
(3R,4S,5R,6R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chlorophenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol
CID 58242645

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol?
The IUPAC name of (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol (CID 157281223) is (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol.
What is the SMILES notation for (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol?
The canonical SMILES for (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol is CC[C@H]1OC(O)(c2ccc(Cl)c(Cc3ccc(OC4C[C@@H]5C[C@@H]5C4)cc3)c2)[C@H](O[Si](C)(C)C)[C@@H](C)[C@@H]1C.
What is the InChIKey of (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol?
The InChIKey is WKSVRTKBTNOVJO-DTTMDAQZSA-N. The full InChI is InChI=1S/C31H43ClO4Si/c1-7-29-19(2)20(3)30(36-37(4,5)6)31(33,35-29)25-10-13-28(32)24(16-25)14-21-8-11-26(12-9-21)34-27-17-22-15-23(22)18-27/h8-13,16,19-20,22-23,27,29-30,33H,7,14-15,17-18H2,1-6H3/t19-,20-,22-,23+,27?,29+,30+,31?/m0/s1.
What are the key properties of (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol?
(3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol has a molecular weight of 543.22 g/mol, XLogP of 7.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-[3-[[4-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chlorophenyl]-6-ethyl-4,5-dimethyl-3-trimethylsilyloxyoxan-2-ol is sourced from PubChem (CID 157281223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).