(1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol

C22H27ClO4 — CID 45107747

IUPAC(1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILES[2H][C@]1(CO)C[C@@H](c2ccc(Cl)c(Cc3ccc(CC)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H27ClO4/c1-2-13-3-5-14(6-4-13)9-16-10-15(7-8-19(16)23)18-11-17(12-24)20(25)22(27)21(18)26/h3-8,10,17-18,20-22,24-27H,2,9,11-12H2,1H3/t17-,18+,20-,21+,22+/m1/s1/i17D
InChIKeyVLSZCJOYIOQMPQ-NECCCUDCSA-N
MW391.91 g/mol
LogP2.67
Rot. Bonds5

About (1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol

(1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 45107747) has the molecular formula C22H27ClO4 and a molecular weight of 391.91 g/mol. Its IUPAC name is (1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID45107747
Molecular FormulaC22H27ClO4
Molecular Weight391.91 g/mol
Exact Mass391.17
IUPAC Name(1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILES[2H][C@]1(CO)C[C@@H](c2ccc(Cl)c(Cc3ccc(CC)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H27ClO4/c1-2-13-3-5-14(6-4-13)9-16-10-15(7-8-19(16)23)18-11-17(12-24)20(25)22(27)21(18)26/h3-8,10,17-18,20-22,24-27H,2,9,11-12H2,1H3/t17-,18+,20-,21+,22+/m1/s1/i17D
InChIKeyVLSZCJOYIOQMPQ-NECCCUDCSA-N
XLogP2.67
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.91
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45101269
(4R,5R,6R)-8-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-(hydroxymethyl)spiro[2.5]octane-5,6,7-triol
CID 90955290
(1S,2R,3S,6S)-4-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanylcyclohexane-1,2,3-triol
CID 168843565
3-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-5-(hydroxymethyl)cyclohexan-1-ol
CID 134484877
(4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene
CID 143898482
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58239079
1-chloro-4-(3,5-dimethylcyclohexyl)-2-[(4-propylphenyl)methyl]benzene
CID 146415253
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
CID 147438965
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 45107747) is (1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol is [2H][C@]1(CO)C[C@@H](c2ccc(Cl)c(Cc3ccc(CC)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is VLSZCJOYIOQMPQ-NECCCUDCSA-N. The full InChI is InChI=1S/C22H27ClO4/c1-2-13-3-5-14(6-4-13)9-16-10-15(7-8-19(16)23)18-11-17(12-24)20(25)22(27)21(18)26/h3-8,10,17-18,20-22,24-27H,2,9,11-12H2,1H3/t17-,18+,20-,21+,22+/m1/s1/i17D.
What are the key properties of (1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 391.91 g/mol, XLogP of 2.67, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 45107747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).