(2S,3R)-4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one

C10H14O3 — CID 102383319

IUPAC(2S,3R)-4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one
SMILESC/C=C/[C@@H]1OC(=O)C=C(OC)[C@@H]1C
InChIInChI=1S/C10H14O3/c1-4-5-8-7(2)9(12-3)6-10(11)13-8/h4-8H,1-3H3/b5-4+/t7-,8+/m1/s1
InChIKeyGWPTVYJCHGMYCQ-VWFQECGMSA-N
MW182.22 g/mol
LogP1.65
Rot. Bonds2

About (2S,3R)-4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one

(2S,3R)-4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one (PubChem CID 102383319) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2S,3R)-4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3R)-4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one
PubChem CID102383319
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(2S,3R)-4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one
SMILESC/C=C/[C@@H]1OC(=O)C=C(OC)[C@@H]1C
InChIInChI=1S/C10H14O3/c1-4-5-8-7(2)9(12-3)6-10(11)13-8/h4-8H,1-3H3/b5-4+/t7-,8+/m1/s1
InChIKeyGWPTVYJCHGMYCQ-VWFQECGMSA-N
XLogP1.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,6-Dihydro-4-methoxy-6-methyl-2H-pyran-2-one
CID 229844
Kava
CID 5281052
(E)-3-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)prop-2-enoic acid
CID 44566950
(2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid
CID 44566949
4-(2-Ethoxyethyl)-6-methylpyran-2-one
CID 44344469
(2S)-2-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]-4-methoxy-2,3-dihydropyran-6-one
CID 57417017
Pestalotiopyrone E
CID 52920587
Pestalotiopyrone F
CID 52920588
(5S,6R)-5,6-dihydro-3,5,6-trimethylpyran-2-one
CID 102179836
6-[(2R,3S)-3-hydroxybutan-2-yl]-4-methoxypyran-2-one
CID 163003585
[(2S,3R)-3-(4-methoxy-6-oxopyran-2-yl)butan-2-yl] acetate
CID 163018705
Fusaritricin C
CID 170990140

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3R)-4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one (CID 102383319) is (2S,3R)-4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3R)-4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3R)-4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one is C/C=C/[C@@H]1OC(=O)C=C(OC)[C@@H]1C.
What is the InChIKey of (2S,3R)-4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one?
The InChIKey is GWPTVYJCHGMYCQ-VWFQECGMSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-5-8-7(2)9(12-3)6-10(11)13-8/h4-8H,1-3H3/b5-4+/t7-,8+/m1/s1.
What are the key properties of (2S,3R)-4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one?
(2S,3R)-4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one has a molecular weight of 182.22 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 102383319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).