1-[(2S,4S,6S)-4-hydroxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-one

C14H24O3 — CID 138977847

IUPAC1-[(2S,4S,6S)-4-hydroxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-one
SMILESC=CC[C@@H]1O[C@H](CC(=O)CC)C[C@H](O)C1(C)C
InChIInChI=1S/C14H24O3/c1-5-7-13-14(3,4)12(16)9-11(17-13)8-10(15)6-2/h5,11-13,16H,1,6-9H2,2-4H3/t11-,12+,13+/m1/s1
InChIKeyQAJZTUBDUMKGKL-AGIUHOORSA-N
MW240.34 g/mol
LogP2.48
Rot. Bonds5

About 1-[(2S,4S,6S)-4-hydroxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-one

1-[(2S,4S,6S)-4-hydroxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-one (PubChem CID 138977847) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 1-[(2S,4S,6S)-4-hydroxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-one.

Molecular Properties

Compound Name1-[(2S,4S,6S)-4-hydroxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-one
PubChem CID138977847
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name1-[(2S,4S,6S)-4-hydroxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-one
SMILESC=CC[C@@H]1O[C@H](CC(=O)CC)C[C@H](O)C1(C)C
InChIInChI=1S/C14H24O3/c1-5-7-13-14(3,4)12(16)9-11(17-13)8-10(15)6-2/h5,11-13,16H,1,6-9H2,2-4H3/t11-,12+,13+/m1/s1
InChIKeyQAJZTUBDUMKGKL-AGIUHOORSA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(2S,4S,6S)-4-hydroxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-one with MolForge

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Related Compounds

cis-3-Hydroxy-2-allyl-2-methylcyclohexanone
CID 11008312
(2R,3S)-2-Allyl-3-hydroxy-2-methylcyclohexanone
CID 11229012
cis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
CID 11469912
(3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one
CID 11481545
(4R,8R)-8-hydroxy-4-methoxy-5,5-dimethyldodeca-1,11-dien-6-one
CID 25105094
(E)-6-[(2S,4S,6S)-4-hydroxy-3,3-dimethyl-6-(2-oxobutyl)oxan-2-yl]hex-4-en-3-one
CID 71663610
(2S,3S)-3-hydroxy-2-methyl-2-vinylcyclohexan-1-one
CID 91885679
1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone
CID 101377745
(2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid
CID 101459009
1-[(1R,2R)-1-but-3-enyl-2-hydroxycyclohexyl]ethanone
CID 102411826
1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone
CID 135067487
cis-ethyl (1S,2S)-1-but-3-enyl-2-hydroxycyclohexane-1-carboxylate
CID 10775625

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S,6S)-4-hydroxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-one?
The IUPAC name of 1-[(2S,4S,6S)-4-hydroxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-one (CID 138977847) is 1-[(2S,4S,6S)-4-hydroxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-one.
What is the SMILES notation for 1-[(2S,4S,6S)-4-hydroxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-one?
The canonical SMILES for 1-[(2S,4S,6S)-4-hydroxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-one is C=CC[C@@H]1O[C@H](CC(=O)CC)C[C@H](O)C1(C)C.
What is the InChIKey of 1-[(2S,4S,6S)-4-hydroxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-one?
The InChIKey is QAJZTUBDUMKGKL-AGIUHOORSA-N. The full InChI is InChI=1S/C14H24O3/c1-5-7-13-14(3,4)12(16)9-11(17-13)8-10(15)6-2/h5,11-13,16H,1,6-9H2,2-4H3/t11-,12+,13+/m1/s1.
What are the key properties of 1-[(2S,4S,6S)-4-hydroxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-one?
1-[(2S,4S,6S)-4-hydroxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-one has a molecular weight of 240.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S,6S)-4-hydroxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-one is sourced from PubChem (CID 138977847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).