(3S,4R,5R,6S)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-2,2-dimethyloxane-3,4,5-triol

C23H27ClO4 — CID 67074452

IUPAC(3S,4R,5R,6S)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-2,2-dimethyloxane-3,4,5-triol
SMILESCC1(C)O[C@@H](c2ccc(Cl)c(Cc3ccc(C4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H27ClO4/c1-23(2)22(27)20(26)19(25)21(28-23)16-9-10-18(24)17(12-16)11-13-3-5-14(6-4-13)15-7-8-15/h3-6,9-10,12,15,19-22,25-27H,7-8,11H2,1-2H3/t19-,20-,21+,22+/m1/s1
InChIKeyWQGRHBGBMIWRFK-CZYKHXBRSA-N
MW402.92 g/mol
LogP3.74
Rot. Bonds4

About (3S,4R,5R,6S)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-2,2-dimethyloxane-3,4,5-triol

(3S,4R,5R,6S)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-2,2-dimethyloxane-3,4,5-triol (PubChem CID 67074452) has the molecular formula C23H27ClO4 and a molecular weight of 402.92 g/mol. Its IUPAC name is (3S,4R,5R,6S)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-2,2-dimethyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4R,5R,6S)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-2,2-dimethyloxane-3,4,5-triol
PubChem CID67074452
Molecular FormulaC23H27ClO4
Molecular Weight402.92 g/mol
Exact Mass402.16
IUPAC Name(3S,4R,5R,6S)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-2,2-dimethyloxane-3,4,5-triol
SMILESCC1(C)O[C@@H](c2ccc(Cl)c(Cc3ccc(C4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H27ClO4/c1-23(2)22(27)20(26)19(25)21(28-23)16-9-10-18(24)17(12-16)11-13-3-5-14(6-4-13)15-7-8-15/h3-6,9-10,12,15,19-22,25-27H,7-8,11H2,1-2H3/t19-,20-,21+,22+/m1/s1
InChIKeyWQGRHBGBMIWRFK-CZYKHXBRSA-N
XLogP3.74
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,4R,5R,6S)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-2,2-dimethyloxane-3,4,5-triol with MolForge

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Related Compounds

2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 90785485
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
CID 147438965
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
CID 52914480
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(dihydroxymethyl)-4-oxaspiro[2.5]octane-6,7,8-triol
CID 67074694
(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-10-methyl-1,8,12-trioxaspiro[5.7]tridecane-3,4,5-triol
CID 72709455
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267208
3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 123548400
7-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-5-carboxylic acid
CID 69225968
(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol
CID 71131221
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4,5-triol
CID 58587549
2-[4-chloro-3-[(4-chlorophenyl)methyl]phenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 70986868

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6S)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-2,2-dimethyloxane-3,4,5-triol?
The IUPAC name of (3S,4R,5R,6S)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-2,2-dimethyloxane-3,4,5-triol (CID 67074452) is (3S,4R,5R,6S)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-2,2-dimethyloxane-3,4,5-triol.
What is the SMILES notation for (3S,4R,5R,6S)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-2,2-dimethyloxane-3,4,5-triol?
The canonical SMILES for (3S,4R,5R,6S)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-2,2-dimethyloxane-3,4,5-triol is CC1(C)O[C@@H](c2ccc(Cl)c(Cc3ccc(C4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5R,6S)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-2,2-dimethyloxane-3,4,5-triol?
The InChIKey is WQGRHBGBMIWRFK-CZYKHXBRSA-N. The full InChI is InChI=1S/C23H27ClO4/c1-23(2)22(27)20(26)19(25)21(28-23)16-9-10-18(24)17(12-16)11-13-3-5-14(6-4-13)15-7-8-15/h3-6,9-10,12,15,19-22,25-27H,7-8,11H2,1-2H3/t19-,20-,21+,22+/m1/s1.
What are the key properties of (3S,4R,5R,6S)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-2,2-dimethyloxane-3,4,5-triol?
(3S,4R,5R,6S)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-2,2-dimethyloxane-3,4,5-triol has a molecular weight of 402.92 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-2,2-dimethyloxane-3,4,5-triol is sourced from PubChem (CID 67074452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).