(2R,3R)-3-(1,3-dioxan-2-ylmethyl)-2-propan-2-yl-2,3-dihydropyran-6-one

C13H20O4 — CID 11770562

IUPAC(2R,3R)-3-(1,3-dioxan-2-ylmethyl)-2-propan-2-yl-2,3-dihydropyran-6-one
SMILESCC(C)[C@H]1OC(=O)C=C[C@H]1CC1OCCCO1
InChIInChI=1S/C13H20O4/c1-9(2)13-10(4-5-11(14)17-13)8-12-15-6-3-7-16-12/h4-5,9-10,12-13H,3,6-8H2,1-2H3/t10-,13+/m0/s1
InChIKeyVWGPXUMGCOPOOK-GXFFZTMASA-N
MW240.30 g/mol
LogP1.89
Rot. Bonds3

About (2R,3R)-3-(1,3-dioxan-2-ylmethyl)-2-propan-2-yl-2,3-dihydropyran-6-one

(2R,3R)-3-(1,3-dioxan-2-ylmethyl)-2-propan-2-yl-2,3-dihydropyran-6-one (PubChem CID 11770562) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2R,3R)-3-(1,3-dioxan-2-ylmethyl)-2-propan-2-yl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R,3R)-3-(1,3-dioxan-2-ylmethyl)-2-propan-2-yl-2,3-dihydropyran-6-one
PubChem CID11770562
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(2R,3R)-3-(1,3-dioxan-2-ylmethyl)-2-propan-2-yl-2,3-dihydropyran-6-one
SMILESCC(C)[C@H]1OC(=O)C=C[C@H]1CC1OCCCO1
InChIInChI=1S/C13H20O4/c1-9(2)13-10(4-5-11(14)17-13)8-12-15-6-3-7-16-12/h4-5,9-10,12-13H,3,6-8H2,1-2H3/t10-,13+/m0/s1
InChIKeyVWGPXUMGCOPOOK-GXFFZTMASA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-3-(1,3-dioxan-2-ylmethyl)-2-propan-2-yl-2,3-dihydropyran-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-(oxan-2-yloxymethyl)-2H-furan-5-one
CID 14432035
(2R,3S)-2,3-dimethyl-2,3-dihydropyran-6-one
CID 14056133
(3Z,5Z,7Z,9Z,11Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one
CID 162865717
(3E,5E,7E,9E,11E,13E,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one
CID 59052874
2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one
CID 130145201
2-(3-methyl-2-methylidenebutyl)-2H-furan-5-one
CID 544001
2-(1,3-dioxan-2-ylmethyl)cyclohexan-1-one
CID 102370100
2-cyclopentyloxy-2H-furan-5-one
CID 22445978
(2S)-1-(1,3-dioxan-2-yl)propan-2-ol
CID 14290520
2-(2-methylpropyl)-1,3-dioxane;2-(2-methylpropyl)-1,3-dioxolane
CID 157085874
(2S)-2-[(1S,3R)-1-hydroxy-3-methyl-5-oxohexyl]-2H-furan-5-one
CID 135044590
(2S)-2-hydroxy-2H-furan-5-one
CID 11073352

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(1,3-dioxan-2-ylmethyl)-2-propan-2-yl-2,3-dihydropyran-6-one?
The IUPAC name of (2R,3R)-3-(1,3-dioxan-2-ylmethyl)-2-propan-2-yl-2,3-dihydropyran-6-one (CID 11770562) is (2R,3R)-3-(1,3-dioxan-2-ylmethyl)-2-propan-2-yl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R,3R)-3-(1,3-dioxan-2-ylmethyl)-2-propan-2-yl-2,3-dihydropyran-6-one?
The canonical SMILES for (2R,3R)-3-(1,3-dioxan-2-ylmethyl)-2-propan-2-yl-2,3-dihydropyran-6-one is CC(C)[C@H]1OC(=O)C=C[C@H]1CC1OCCCO1.
What is the InChIKey of (2R,3R)-3-(1,3-dioxan-2-ylmethyl)-2-propan-2-yl-2,3-dihydropyran-6-one?
The InChIKey is VWGPXUMGCOPOOK-GXFFZTMASA-N. The full InChI is InChI=1S/C13H20O4/c1-9(2)13-10(4-5-11(14)17-13)8-12-15-6-3-7-16-12/h4-5,9-10,12-13H,3,6-8H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of (2R,3R)-3-(1,3-dioxan-2-ylmethyl)-2-propan-2-yl-2,3-dihydropyran-6-one?
(2R,3R)-3-(1,3-dioxan-2-ylmethyl)-2-propan-2-yl-2,3-dihydropyran-6-one has a molecular weight of 240.30 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(1,3-dioxan-2-ylmethyl)-2-propan-2-yl-2,3-dihydropyran-6-one is sourced from PubChem (CID 11770562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).