(6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one

C13H16O4 — CID 67831333

IUPAC(6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one
SMILESO=C1O[C@H](COCc2ccccc2)CCC1O
InChIInChI=1S/C13H16O4/c14-12-7-6-11(17-13(12)15)9-16-8-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2/t11-,12?/m0/s1
InChIKeyNZHWVWPKRVAXJR-PXYINDEMSA-N
MW236.27 g/mol
LogP1.27
Rot. Bonds4

About (6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one

(6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one (PubChem CID 67831333) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one.

Molecular Properties

Compound Name(6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one
PubChem CID67831333
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one
SMILESO=C1O[C@H](COCc2ccccc2)CCC1O
InChIInChI=1S/C13H16O4/c14-12-7-6-11(17-13(12)15)9-16-8-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2/t11-,12?/m0/s1
InChIKeyNZHWVWPKRVAXJR-PXYINDEMSA-N
XLogP1.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
7-(phenylmethoxymethyl)oxepan-2-one
CID 75080085
3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 72570381
(6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 59819056
(5S)-5-(phenylmethoxymethyl)oxolan-3-one
CID 168857190
(3S,5S)-3-(methoxymethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 10858400
3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 71242586
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
2-bromo-1-[5-(phenylmethoxymethyl)oxolan-2-yl]ethanone
CID 155043251
methyl 2-[5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 72501445
trimethyl-[[(2R,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]silane
CID 100983477
(3E)-3-[amino(phenyl)methylidene]-5-(phenylmethoxymethyl)oxolan-2-one
CID 102266195

Frequently Asked Questions

What is the IUPAC name of (6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one?
The IUPAC name of (6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one (CID 67831333) is (6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one.
What is the SMILES notation for (6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one?
The canonical SMILES for (6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one is O=C1O[C@H](COCc2ccccc2)CCC1O.
What is the InChIKey of (6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one?
The InChIKey is NZHWVWPKRVAXJR-PXYINDEMSA-N. The full InChI is InChI=1S/C13H16O4/c14-12-7-6-11(17-13(12)15)9-16-8-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2/t11-,12?/m0/s1.
What are the key properties of (6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one?
(6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one has a molecular weight of 236.27 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one is sourced from PubChem (CID 67831333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).