(2S,3R,4S,6S)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol

C20H23ClO5 — CID 11596006

IUPAC(2S,3R,4S,6S)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)C[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C20H23ClO5/c1-25-15-5-2-12(3-6-15)8-14-9-13(4-7-17(14)21)20-19(24)18(23)10-16(11-22)26-20/h2-7,9,16,18-20,22-24H,8,10-11H2,1H3/t16-,18-,19+,20-/m0/s1
InChIKeyCIUDTKUKRLRUOR-FFGOWVMKSA-N
MW378.85 g/mol
LogP2.48
Rot. Bonds5

About (2S,3R,4S,6S)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol

(2S,3R,4S,6S)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 11596006) has the molecular formula C20H23ClO5 and a molecular weight of 378.85 g/mol. Its IUPAC name is (2S,3R,4S,6S)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,6S)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID11596006
Molecular FormulaC20H23ClO5
Molecular Weight378.85 g/mol
Exact Mass378.12
IUPAC Name(2S,3R,4S,6S)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)C[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C20H23ClO5/c1-25-15-5-2-12(3-6-15)8-14-9-13(4-7-17(14)21)20-19(24)18(23)10-16(11-22)26-20/h2-7,9,16,18-20,22-24H,8,10-11H2,1H3/t16-,18-,19+,20-/m0/s1
InChIKeyCIUDTKUKRLRUOR-FFGOWVMKSA-N
XLogP2.48
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.85
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6S)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2S,3R,4S,6S)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol (CID 11596006) is (2S,3R,4S,6S)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,6S)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3R,4S,6S)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol is COc1ccc(Cc2cc([C@@H]3O[C@H](CO)C[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (2S,3R,4S,6S)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is CIUDTKUKRLRUOR-FFGOWVMKSA-N. The full InChI is InChI=1S/C20H23ClO5/c1-25-15-5-2-12(3-6-15)8-14-9-13(4-7-17(14)21)20-19(24)18(23)10-16(11-22)26-20/h2-7,9,16,18-20,22-24H,8,10-11H2,1H3/t16-,18-,19+,20-/m0/s1.
What are the key properties of (2S,3R,4S,6S)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol?
(2S,3R,4S,6S)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 378.85 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,6S)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 11596006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).