(2R,3S,4S,5S,6S)-6-(2-chloro-4-phenylphenoxy)-2-(hydroxymethyl)oxepane-3,4,5-triol

C19H21ClO6 — CID 177373622

IUPAC(2R,3S,4S,5S,6S)-6-(2-chloro-4-phenylphenoxy)-2-(hydroxymethyl)oxepane-3,4,5-triol
SMILESOC[C@H]1OC[C@H](Oc2ccc(-c3ccccc3)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H21ClO6/c20-13-8-12(11-4-2-1-3-5-11)6-7-14(13)26-16-10-25-15(9-21)17(22)19(24)18(16)23/h1-8,15-19,21-24H,9-10H2/t15-,16+,17-,18-,19+/m1/s1
InChIKeyBWSHYQOEMIRCAX-ZRSRNVLSSA-N
MW380.82 g/mol
LogP1.23
Rot. Bonds4

About (2R,3S,4S,5S,6S)-6-(2-chloro-4-phenylphenoxy)-2-(hydroxymethyl)oxepane-3,4,5-triol

(2R,3S,4S,5S,6S)-6-(2-chloro-4-phenylphenoxy)-2-(hydroxymethyl)oxepane-3,4,5-triol (PubChem CID 177373622) has the molecular formula C19H21ClO6 and a molecular weight of 380.82 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-6-(2-chloro-4-phenylphenoxy)-2-(hydroxymethyl)oxepane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-6-(2-chloro-4-phenylphenoxy)-2-(hydroxymethyl)oxepane-3,4,5-triol
PubChem CID177373622
Molecular FormulaC19H21ClO6
Molecular Weight380.82 g/mol
Exact Mass380.10
IUPAC Name(2R,3S,4S,5S,6S)-6-(2-chloro-4-phenylphenoxy)-2-(hydroxymethyl)oxepane-3,4,5-triol
SMILESOC[C@H]1OC[C@H](Oc2ccc(-c3ccccc3)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H21ClO6/c20-13-8-12(11-4-2-1-3-5-11)6-7-14(13)26-16-10-25-15(9-21)17(22)19(24)18(16)23/h1-8,15-19,21-24H,9-10H2/t15-,16+,17-,18-,19+/m1/s1
InChIKeyBWSHYQOEMIRCAX-ZRSRNVLSSA-N
XLogP1.23
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.82
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-6-(2-chloro-4-phenylphenoxy)-2-(hydroxymethyl)oxepane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-6-(2-chloro-4-phenylphenoxy)-2-(hydroxymethyl)oxepane-3,4,5-triol (CID 177373622) is (2R,3S,4S,5S,6S)-6-(2-chloro-4-phenylphenoxy)-2-(hydroxymethyl)oxepane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-6-(2-chloro-4-phenylphenoxy)-2-(hydroxymethyl)oxepane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-6-(2-chloro-4-phenylphenoxy)-2-(hydroxymethyl)oxepane-3,4,5-triol is OC[C@H]1OC[C@H](Oc2ccc(-c3ccccc3)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6S)-6-(2-chloro-4-phenylphenoxy)-2-(hydroxymethyl)oxepane-3,4,5-triol?
The InChIKey is BWSHYQOEMIRCAX-ZRSRNVLSSA-N. The full InChI is InChI=1S/C19H21ClO6/c20-13-8-12(11-4-2-1-3-5-11)6-7-14(13)26-16-10-25-15(9-21)17(22)19(24)18(16)23/h1-8,15-19,21-24H,9-10H2/t15-,16+,17-,18-,19+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-6-(2-chloro-4-phenylphenoxy)-2-(hydroxymethyl)oxepane-3,4,5-triol?
(2R,3S,4S,5S,6S)-6-(2-chloro-4-phenylphenoxy)-2-(hydroxymethyl)oxepane-3,4,5-triol has a molecular weight of 380.82 g/mol, XLogP of 1.23, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-6-(2-chloro-4-phenylphenoxy)-2-(hydroxymethyl)oxepane-3,4,5-triol is sourced from PubChem (CID 177373622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).