(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one

C14H24O4 — CID 102392244

IUPAC(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one
SMILESCCCC[C@]1([C@@H]2COC(C)(C)O2)CCCC(=O)O1
InChIInChI=1S/C14H24O4/c1-4-5-8-14(9-6-7-12(15)18-14)11-10-16-13(2,3)17-11/h11H,4-10H2,1-3H3/t11-,14+/m0/s1
InChIKeyLHXSDVSCQLXLPS-SMDDNHRTSA-N
MW256.34 g/mol
LogP2.79
Rot. Bonds4

About (6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one

(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one (PubChem CID 102392244) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one.

Molecular Properties

Compound Name(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one
PubChem CID102392244
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one
SMILESCCCC[C@]1([C@@H]2COC(C)(C)O2)CCCC(=O)O1
InChIInChI=1S/C14H24O4/c1-4-5-8-14(9-6-7-12(15)18-14)11-10-16-13(2,3)17-11/h11H,4-10H2,1-3H3/t11-,14+/m0/s1
InChIKeyLHXSDVSCQLXLPS-SMDDNHRTSA-N
XLogP2.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6S,7R,7aR)-6-ethyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59047980
(5R)-5-butyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10868459
(5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloxan-2-one
CID 16120045
3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal
CID 53360796
Ethyl 10,11-(isopropylidenedioxy)-10-methyl-7-oxotridecanoate
CID 129803951
(5R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloxan-2-one
CID 134855131
(2R,8S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-one
CID 134878955
(6R)-6-(methoxymethoxymethyl)-6-undecyloxan-2-one
CID 135030068
(4r,6r)-6-[(2r)-1,4-Dioxaspiro[4.5]dec-2-yl]-4-methyltetrahydro-2h-pyran-2-one
CID 175672811
(4s,6s)-6-[(2r)-1,4-Dioxaspiro[4.5]dec-2-yl]-4-methyltetrahydro-2h-pyran-2-one
CID 175672812
Ethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate
CID 540246
(6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyloxan-2-one
CID 11279683

Frequently Asked Questions

What is the IUPAC name of (6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one?
The IUPAC name of (6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one (CID 102392244) is (6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one.
What is the SMILES notation for (6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one?
The canonical SMILES for (6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one is CCCC[C@]1([C@@H]2COC(C)(C)O2)CCCC(=O)O1.
What is the InChIKey of (6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one?
The InChIKey is LHXSDVSCQLXLPS-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-5-8-14(9-6-7-12(15)18-14)11-10-16-13(2,3)17-11/h11H,4-10H2,1-3H3/t11-,14+/m0/s1.
What are the key properties of (6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one?
(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one has a molecular weight of 256.34 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one is sourced from PubChem (CID 102392244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).