(4S)-4-[(S)-cyclopentyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one

C12H20O4 — CID 102212578

IUPAC(4S)-4-[(S)-cyclopentyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one
SMILESCC1(C)OCC(=O)[C@H]([C@@H](O)C2CCCC2)O1
InChIInChI=1S/C12H20O4/c1-12(2)15-7-9(13)11(16-12)10(14)8-5-3-4-6-8/h8,10-11,14H,3-7H2,1-2H3/t10-,11+/m0/s1
InChIKeyMBVNOOUZQNZMAW-WDEREUQCSA-N
MW228.29 g/mol
LogP1.26
Rot. Bonds2

About (4S)-4-[(S)-cyclopentyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one

(4S)-4-[(S)-cyclopentyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one (PubChem CID 102212578) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (4S)-4-[(S)-cyclopentyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4S)-4-[(S)-cyclopentyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one
PubChem CID102212578
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(4S)-4-[(S)-cyclopentyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one
SMILESCC1(C)OCC(=O)[C@H]([C@@H](O)C2CCCC2)O1
InChIInChI=1S/C12H20O4/c1-12(2)15-7-9(13)11(16-12)10(14)8-5-3-4-6-8/h8,10-11,14H,3-7H2,1-2H3/t10-,11+/m0/s1
InChIKeyMBVNOOUZQNZMAW-WDEREUQCSA-N
XLogP1.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 25162920
(4S)-4-[(1S)-1-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 68678118
(4S)-4-[(1S)-1-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 11117104
(4S)-4-[(1S)-1-hydroxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 11653333
(4R)-4-[(1R)-1-hydroxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 25022949
(3S,4R,5S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one
CID 134855192
(2S)-2-tert-butyl-4-[cyclohexyl(hydroxy)methyl]-2-methyl-1,3-dioxan-5-one
CID 134931409
(3R,4S,5R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one
CID 134971286
(4R)-4-(1-hydroxypentadecyl)-2,2-dimethyl-1,3-dioxan-5-one
CID 134974243
(3R,4S,5R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-5-methyl-3-propan-2-yloxyhexan-2-one
CID 135036904
1,3-Dioxan-5-one, 4-[(S)-cyclohexylhydroxymethyl]-2,2-dimethyl-, (4S)-
CID 11806811
2-methyl-1-[(2R,3S,4S,5S)-3,4,5-trihydroxy-5-(2-methylpropanoyl)oxolan-2-yl]propan-1-one
CID 53883967

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(S)-cyclopentyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one?
The IUPAC name of (4S)-4-[(S)-cyclopentyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one (CID 102212578) is (4S)-4-[(S)-cyclopentyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one.
What is the SMILES notation for (4S)-4-[(S)-cyclopentyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one?
The canonical SMILES for (4S)-4-[(S)-cyclopentyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one is CC1(C)OCC(=O)[C@H]([C@@H](O)C2CCCC2)O1.
What is the InChIKey of (4S)-4-[(S)-cyclopentyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one?
The InChIKey is MBVNOOUZQNZMAW-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20O4/c1-12(2)15-7-9(13)11(16-12)10(14)8-5-3-4-6-8/h8,10-11,14H,3-7H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (4S)-4-[(S)-cyclopentyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one?
(4S)-4-[(S)-cyclopentyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one has a molecular weight of 228.29 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(S)-cyclopentyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one is sourced from PubChem (CID 102212578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).