2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol;methanol;pentan-2-one

C19H32O7 — CID 90877908

IUPAC2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol;methanol;pentan-2-one
SMILESCCCC(C)=O.CO.OCC1OC(Cc2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C13H18O5.C5H10O.CH4O/c14-7-10-12(16)13(17)11(15)9(18-10)6-8-4-2-1-3-5-8;1-3-4-5(2)6;1-2/h1-5,9-17H,6-7H2;3-4H2,1-2H3;2H,1H3
InChIKeyJNUBAHAJVTUDGW-UHFFFAOYSA-N
MW372.46 g/mol
LogP0.06
Rot. Bonds5

About 2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol;methanol;pentan-2-one

2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol;methanol;pentan-2-one (PubChem CID 90877908) has the molecular formula C19H32O7 and a molecular weight of 372.46 g/mol. Its IUPAC name is 2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol;methanol;pentan-2-one.

Molecular Properties

Compound Name2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol;methanol;pentan-2-one
PubChem CID90877908
Molecular FormulaC19H32O7
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol;methanol;pentan-2-one
SMILESCCCC(C)=O.CO.OCC1OC(Cc2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C13H18O5.C5H10O.CH4O/c14-7-10-12(16)13(17)11(15)9(18-10)6-8-4-2-1-3-5-8;1-3-4-5(2)6;1-2/h1-5,9-17H,6-7H2;3-4H2,1-2H3;2H,1H3
InChIKeyJNUBAHAJVTUDGW-UHFFFAOYSA-N
XLogP0.06
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
N-benzyl-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 10903008
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
1,1'-biphenyl;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 158276148
2-(3-benzyl-4-chloro-5,6-dimethylcyclohexa-1,5-dien-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123929379
1-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
CID 134833985
S-(6-benzyl-3,4,5-trihydroxyoxan-2-yl) carbamothioate
CID 18446408
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;naphthalene
CID 68554455
phenyl-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methanone
CID 146166302
(3S,4R,5S,6S)-6-(phenylmethoxymethyl)oxane-2,3,4,5-tetrol
CID 90672360
(2S,3R,4R,5R,6S)-2-benzylsulfonyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122218451
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol
CID 141165728

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol;methanol;pentan-2-one?
The IUPAC name of 2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol;methanol;pentan-2-one (CID 90877908) is 2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol;methanol;pentan-2-one.
What is the SMILES notation for 2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol;methanol;pentan-2-one?
The canonical SMILES for 2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol;methanol;pentan-2-one is CCCC(C)=O.CO.OCC1OC(Cc2ccccc2)C(O)C(O)C1O.
What is the InChIKey of 2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol;methanol;pentan-2-one?
The InChIKey is JNUBAHAJVTUDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5.C5H10O.CH4O/c14-7-10-12(16)13(17)11(15)9(18-10)6-8-4-2-1-3-5-8;1-3-4-5(2)6;1-2/h1-5,9-17H,6-7H2;3-4H2,1-2H3;2H,1H3.
What are the key properties of 2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol;methanol;pentan-2-one?
2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol;methanol;pentan-2-one has a molecular weight of 372.46 g/mol, XLogP of 0.06, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol;methanol;pentan-2-one is sourced from PubChem (CID 90877908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).