(4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-one

C14H18O4 — CID 10538633

IUPAC(4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-one
SMILESCC1(C)OCC(=O)[C@H](COCc2ccccc2)O1
InChIInChI=1S/C14H18O4/c1-14(2)17-9-12(15)13(18-14)10-16-8-11-6-4-3-5-7-11/h3-7,13H,8-10H2,1-2H3/t13-/m0/s1
InChIKeyFPKZDUFXDUUTJZ-ZDUSSCGKSA-N
MW250.29 g/mol
LogP1.92
Rot. Bonds4

About (4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-one

(4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-one (PubChem CID 10538633) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-one
PubChem CID10538633
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-one
SMILESCC1(C)OCC(=O)[C@H](COCc2ccccc2)O1
InChIInChI=1S/C14H18O4/c1-14(2)17-9-12(15)13(18-14)10-16-8-11-6-4-3-5-7-11/h3-7,13H,8-10H2,1-2H3/t13-/m0/s1
InChIKeyFPKZDUFXDUUTJZ-ZDUSSCGKSA-N
XLogP1.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-(benzyloxy)propanoate
CID 561764
(5R,6S)-6-(benzyloxy)-5-methoxycyclohex-2-enone
CID 15071517
(2S,3R)-2-(benzyloxy)-3-methoxycyclohexanone
CID 44413811
(+)-(R,E)-2-Benzyloxy-7,7-dimethoxy-hept-4-en-3-one
CID 24746754
(-)-(S)-2-Benzyloxy-1-[(2S,3R)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
CID 24746756
(+)-(S)-2-Benzyloxy-1-[(2R,3R)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
CID 24746757
(+)-(R)-2-Benzyloxy-1-[(2R,3R)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
CID 24747741
(-)-(S)-2-Benzyloxy-1-[(2S,3S)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
CID 24747742
(2S,6R)-6-(hydroxymethyl)-2-phenylmethoxy-2H-pyran-5-one
CID 137653700
Diethyl 2-phenyl-1,3-dioxolane-4,5-dicarboxylate
CID 496418
Dimethyl (4R,5R)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate
CID 719737
Benzyl oxirane-2-carboxylate
CID 11805297

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-one?
The IUPAC name of (4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-one (CID 10538633) is (4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-one.
What is the SMILES notation for (4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-one?
The canonical SMILES for (4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-one is CC1(C)OCC(=O)[C@H](COCc2ccccc2)O1.
What is the InChIKey of (4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-one?
The InChIKey is FPKZDUFXDUUTJZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18O4/c1-14(2)17-9-12(15)13(18-14)10-16-8-11-6-4-3-5-7-11/h3-7,13H,8-10H2,1-2H3/t13-/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-one?
(4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-one has a molecular weight of 250.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxan-5-one is sourced from PubChem (CID 10538633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).