(2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one

C12H18O3 — CID 177482126

IUPAC(2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one
SMILESCCCC[C@H](O)C=C[C@H]1CC=CC(=O)O1
InChIInChI=1S/C12H18O3/c1-2-3-5-10(13)8-9-11-6-4-7-12(14)15-11/h4,7-11,13H,2-3,5-6H2,1H3/t10-,11+/m0/s1
InChIKeyAKDFAXNMDAJWDL-WDEREUQCSA-N
MW210.27 g/mol
LogP1.97
Rot. Bonds5

About (2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one

(2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one (PubChem CID 177482126) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one
PubChem CID177482126
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one
SMILESCCCC[C@H](O)C=C[C@H]1CC=CC(=O)O1
InChIInChI=1S/C12H18O3/c1-2-3-5-10(13)8-9-11-6-4-7-12(14)15-11/h4,7-11,13H,2-3,5-6H2,1H3/t10-,11+/m0/s1
InChIKeyAKDFAXNMDAJWDL-WDEREUQCSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,2-dihydroxyhexyl)-2,3-dihydropyran-6-one
CID 100918704
(2S)-2-[(1S,2R)-1,2-dihydroxyhexyl]-2,3-dihydropyran-6-one
CID 101248046
2-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]-2,3-dihydropyran-6-one
CID 10470104
(2R)-2-[(1E,3S,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
CID 87107862
(2S)-2-[(1E,3E)-5-oxohepta-1,3-dienyl]-2,3-dihydropyran-6-one
CID 11435683
(2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one
CID 122178737
(2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 11361397
(2R)-2-[(1E,3R,4R,6S,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 101217869
(3R,4Z,6E)-5-ethyl-3-methyl-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hepta-4,6-dienal
CID 53496487
(2R)-2-(2,4,6,8,10-pentahydroxypentacosyl)-2,3-dihydropyran-6-one
CID 53355124
(2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyheptyl]-2,3-dihydropyran-6-one
CID 11152561
sodium [(1E,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate
CID 171369619

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one (CID 177482126) is (2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one is CCCC[C@H](O)C=C[C@H]1CC=CC(=O)O1.
What is the InChIKey of (2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one?
The InChIKey is AKDFAXNMDAJWDL-WDEREUQCSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-5-10(13)8-9-11-6-4-7-12(14)15-11/h4,7-11,13H,2-3,5-6H2,1H3/t10-,11+/m0/s1.
What are the key properties of (2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one?
(2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one has a molecular weight of 210.27 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 177482126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).