(2S,3R,4S,5S,6R)-2-(3-benzylphenyl)-6-methyloxane-3,4,5-triol

C19H22O4 — CID 58422835

IUPAC(2S,3R,4S,5S,6R)-2-(3-benzylphenyl)-6-methyloxane-3,4,5-triol
SMILESC[C@H]1O[C@@H](c2cccc(Cc3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H22O4/c1-12-16(20)17(21)18(22)19(23-12)15-9-5-8-14(11-15)10-13-6-3-2-4-7-13/h2-9,11-12,16-22H,10H2,1H3/t12-,16-,17+,18-,19+/m1/s1
InChIKeyGEXVLXBRTBVHRM-MEOWALLASA-N
MW314.38 g/mol
LogP1.82
Rot. Bonds3

About (2S,3R,4S,5S,6R)-2-(3-benzylphenyl)-6-methyloxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-(3-benzylphenyl)-6-methyloxane-3,4,5-triol (PubChem CID 58422835) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-(3-benzylphenyl)-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-(3-benzylphenyl)-6-methyloxane-3,4,5-triol
PubChem CID58422835
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name(2S,3R,4S,5S,6R)-2-(3-benzylphenyl)-6-methyloxane-3,4,5-triol
SMILESC[C@H]1O[C@@H](c2cccc(Cc3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H22O4/c1-12-16(20)17(21)18(22)19(23-12)15-9-5-8-14(11-15)10-13-6-3-2-4-7-13/h2-9,11-12,16-22H,10H2,1H3/t12-,16-,17+,18-,19+/m1/s1
InChIKeyGEXVLXBRTBVHRM-MEOWALLASA-N
XLogP1.82
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-(3-benzylphenyl)-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-(3-benzylphenyl)-6-methyloxane-3,4,5-triol (CID 58422835) is (2S,3R,4S,5S,6R)-2-(3-benzylphenyl)-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-(3-benzylphenyl)-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-(3-benzylphenyl)-6-methyloxane-3,4,5-triol is C[C@H]1O[C@@H](c2cccc(Cc3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-(3-benzylphenyl)-6-methyloxane-3,4,5-triol?
The InChIKey is GEXVLXBRTBVHRM-MEOWALLASA-N. The full InChI is InChI=1S/C19H22O4/c1-12-16(20)17(21)18(22)19(23-12)15-9-5-8-14(11-15)10-13-6-3-2-4-7-13/h2-9,11-12,16-22H,10H2,1H3/t12-,16-,17+,18-,19+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-(3-benzylphenyl)-6-methyloxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-(3-benzylphenyl)-6-methyloxane-3,4,5-triol has a molecular weight of 314.38 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-(3-benzylphenyl)-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 58422835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).