1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone

C14H24O2 — CID 101377745

IUPAC1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone
SMILESC=CC[C@@H]1CC[C@@H](C(C)=O)[C@H](CC(C)C)O1
InChIInChI=1S/C14H24O2/c1-5-6-12-7-8-13(11(4)15)14(16-12)9-10(2)3/h5,10,12-14H,1,6-9H2,2-4H3/t12-,13+,14+/m1/s1
InChIKeyAZPXDTDQQSIFED-RDBSUJKOSA-N
MW224.34 g/mol
LogP3.36
Rot. Bonds5

About 1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone

1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone (PubChem CID 101377745) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone
PubChem CID101377745
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone
SMILESC=CC[C@@H]1CC[C@@H](C(C)=O)[C@H](CC(C)C)O1
InChIInChI=1S/C14H24O2/c1-5-6-12-7-8-13(11(4)15)14(16-12)9-10(2)3/h5,10,12-14H,1,6-9H2,2-4H3/t12-,13+,14+/m1/s1
InChIKeyAZPXDTDQQSIFED-RDBSUJKOSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,6R)-2-hex-5-enyl-3,6-dimethyloxan-4-one
CID 9794332
3-Allyl-6-butyltetrahydro-pyrane-2,4-dione
CID 11344852
(3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one
CID 11481545
1-[(2S,3R,6S)-6-prop-2-enyl-2-[2-tri(propan-2-yl)silyloxyethyl]oxan-3-yl]ethanone
CID 11624849
1-[(2S,5R)-2-prop-2-enyl-1-oxaspiro[5.5]undecan-5-yl]ethanone
CID 11687317
(3R,4S)-4-methoxy-3-methyl-5-[(2S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]pentan-2-one
CID 11736870
1-(4-Methoxy-cyclohexyl)-hex-5-en-1-one
CID 129864092
1-[(2S,3R,6S)-2-hexyl-6-prop-2-enyloxan-3-yl]ethanone
CID 135067487
1-[(2S,4S,6S)-4-hydroxy-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-one
CID 138977847
(3R,5R)-6-(but-3-en-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-one
CID 154731534
methyl 2-((2R,3R,5R,6S)-6-((R)-but-3-en-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-yl)acetate
CID 154731549
6-Pentyl-3-prop-2-enyloxan-2-one
CID 23093365

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone?
The IUPAC name of 1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone (CID 101377745) is 1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone is C=CC[C@@H]1CC[C@@H](C(C)=O)[C@H](CC(C)C)O1.
What is the InChIKey of 1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone?
The InChIKey is AZPXDTDQQSIFED-RDBSUJKOSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-6-12-7-8-13(11(4)15)14(16-12)9-10(2)3/h5,10,12-14H,1,6-9H2,2-4H3/t12-,13+,14+/m1/s1.
What are the key properties of 1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone?
1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone has a molecular weight of 224.34 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,6S)-2-(2-methylpropyl)-6-prop-2-enyloxan-3-yl]ethanone is sourced from PubChem (CID 101377745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).