(1S,2R,3R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

C22H25ClO5 — CID 134486726

IUPAC(1S,2R,3R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESCCOc1ccc(Cc2cc([C@H]3C=C(CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C22H25ClO5/c1-2-28-17-6-3-13(4-7-17)9-15-10-14(5-8-19(15)23)18-11-16(12-24)20(25)22(27)21(18)26/h3-8,10-11,18,20-22,24-27H,2,9,12H2,1H3/t18-,20-,21+,22+/m1/s1
InChIKeyFNOIFYXKFCWWOQ-YJMBLLCNSA-N
MW404.89 g/mol
LogP2.43
Rot. Bonds6

About (1S,2R,3R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

(1S,2R,3R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 134486726) has the molecular formula C22H25ClO5 and a molecular weight of 404.89 g/mol. Its IUPAC name is (1S,2R,3R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1S,2R,3R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID134486726
Molecular FormulaC22H25ClO5
Molecular Weight404.89 g/mol
Exact Mass404.14
IUPAC Name(1S,2R,3R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESCCOc1ccc(Cc2cc([C@H]3C=C(CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C22H25ClO5/c1-2-28-17-6-3-13(4-7-17)9-15-10-14(5-8-19(15)23)18-11-16(12-24)20(25)22(27)21(18)26/h3-8,10-11,18,20-22,24-27H,2,9,12H2,1H3/t18-,20-,21+,22+/m1/s1
InChIKeyFNOIFYXKFCWWOQ-YJMBLLCNSA-N
XLogP2.43
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-dihydroxy-6-methyloxan-3-one
CID 118973741
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol
CID 173047425
(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol
CID 71131221
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
CID 67891754
(4R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 163202917
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 124643535
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(18F)fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 71491052
(1R,4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-5,7-dimethyl-2-oxabicyclo[4.1.0]heptan-4-ol
CID 144637136
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1S,2R,3R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 134486726) is (1S,2R,3R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1S,2R,3R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1S,2R,3R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is CCOc1ccc(Cc2cc([C@H]3C=C(CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (1S,2R,3R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is FNOIFYXKFCWWOQ-YJMBLLCNSA-N. The full InChI is InChI=1S/C22H25ClO5/c1-2-28-17-6-3-13(4-7-17)9-15-10-14(5-8-19(15)23)18-11-16(12-24)20(25)22(27)21(18)26/h3-8,10-11,18,20-22,24-27H,2,9,12H2,1H3/t18-,20-,21+,22+/m1/s1.
What are the key properties of (1S,2R,3R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
(1S,2R,3R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 404.89 g/mol, XLogP of 2.43, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 134486726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).