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

C13H22O4 — CID 11806811

IUPAC(4S)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one
SMILESCC1(C)OCC(=O)[C@H]([C@@H](O)C2CCCCC2)O1
InChIInChI=1S/C13H22O4/c1-13(2)16-8-10(14)12(17-13)11(15)9-6-4-3-5-7-9/h9,11-12,15H,3-8H2,1-2H3/t11-,12+/m0/s1
InChIKeyPSCRXHAUUNZEKD-NWDGAFQWSA-N
MW242.31 g/mol
LogP1.65
Rot. Bonds2

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

(4S)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one (PubChem CID 11806811) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (4S)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4S)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one
PubChem CID11806811
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(4S)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one
SMILESCC1(C)OCC(=O)[C@H]([C@@H](O)C2CCCCC2)O1
InChIInChI=1S/C13H22O4/c1-13(2)16-8-10(14)12(17-13)11(15)9-6-4-3-5-7-9/h9,11-12,15H,3-8H2,1-2H3/t11-,12+/m0/s1
InChIKeyPSCRXHAUUNZEKD-NWDGAFQWSA-N
XLogP1.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one?
The IUPAC name of (4S)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one (CID 11806811) is (4S)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one.
What is the SMILES notation for (4S)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one?
The canonical SMILES for (4S)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one is CC1(C)OCC(=O)[C@H]([C@@H](O)C2CCCCC2)O1.
What is the InChIKey of (4S)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one?
The InChIKey is PSCRXHAUUNZEKD-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H22O4/c1-13(2)16-8-10(14)12(17-13)11(15)9-6-4-3-5-7-9/h9,11-12,15H,3-8H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (4S)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one?
(4S)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one has a molecular weight of 242.31 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(S)-cyclohexyl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one is sourced from PubChem (CID 11806811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).