(2S,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-7,7a-dihydrofuro[3,4-b]pyran-3,5-dione

C11H12O4 — CID 11183379

IUPAC(2S,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-7,7a-dihydrofuro[3,4-b]pyran-3,5-dione
SMILESC/C=C/[C@@H]1O[C@H]2C(=CC1=O)C(=O)O[C@H]2C
InChIInChI=1S/C11H12O4/c1-3-4-9-8(12)5-7-10(15-9)6(2)14-11(7)13/h3-6,9-10H,1-2H3/b4-3+/t6-,9-,10+/m0/s1
InChIKeyOVIIJUYZEMYSFH-IHTHEQKRSA-N
MW208.21 g/mol
LogP0.77
Rot. Bonds1

About (2S,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-7,7a-dihydrofuro[3,4-b]pyran-3,5-dione

(2S,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-7,7a-dihydrofuro[3,4-b]pyran-3,5-dione (PubChem CID 11183379) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (2S,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-7,7a-dihydrofuro[3,4-b]pyran-3,5-dione.

Molecular Properties

Compound Name(2S,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-7,7a-dihydrofuro[3,4-b]pyran-3,5-dione
PubChem CID11183379
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(2S,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-7,7a-dihydrofuro[3,4-b]pyran-3,5-dione
SMILESC/C=C/[C@@H]1O[C@H]2C(=CC1=O)C(=O)O[C@H]2C
InChIInChI=1S/C11H12O4/c1-3-4-9-8(12)5-7-10(15-9)6(2)14-11(7)13/h3-6,9-10H,1-2H3/b4-3+/t6-,9-,10+/m0/s1
InChIKeyOVIIJUYZEMYSFH-IHTHEQKRSA-N
XLogP0.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-hydroxy-2-methyl-5-[(2R,3S)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one
CID 135921651
3-(3-hydroxy-7-methyl-5-oxo-2,3,7,7a-tetrahydrofuro[3,4-b]pyran-2-yl)prop-2-enoic acid
CID 123852394
3-hydroxy-4-methyl-2-prop-1-enyl-2H-furan-5-one
CID 112756796
5-amino-3-prop-1-enyl-3H-2-benzofuran-1-one
CID 54098323
3-hydroxy-2-prop-1-enyl-2,3-dihydropyran-6-one
CID 78411930
(Z)-but-2-ene;2,3-dimethyloxirane;methane
CID 169426301
(2R,3S)-5-iodo-3-methyl-2-[(E)-prop-1-enyl]-2,3-dihydropyran-4-one
CID 102586191
5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 91122993
3-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]-2H-furan-5-one
CID 145190678
5-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 75971482
(3S,4S,5S)-4-hydroxy-3-[(E,1S)-1-hydroxy-3-(3-methyloxiran-2-yl)prop-2-enyl]-5-methyloxolan-2-one
CID 11276241
phenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone
CID 131845340

Frequently Asked Questions

What is the IUPAC name of (2S,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-7,7a-dihydrofuro[3,4-b]pyran-3,5-dione?
The IUPAC name of (2S,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-7,7a-dihydrofuro[3,4-b]pyran-3,5-dione (CID 11183379) is (2S,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-7,7a-dihydrofuro[3,4-b]pyran-3,5-dione.
What is the SMILES notation for (2S,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-7,7a-dihydrofuro[3,4-b]pyran-3,5-dione?
The canonical SMILES for (2S,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-7,7a-dihydrofuro[3,4-b]pyran-3,5-dione is C/C=C/[C@@H]1O[C@H]2C(=CC1=O)C(=O)O[C@H]2C.
What is the InChIKey of (2S,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-7,7a-dihydrofuro[3,4-b]pyran-3,5-dione?
The InChIKey is OVIIJUYZEMYSFH-IHTHEQKRSA-N. The full InChI is InChI=1S/C11H12O4/c1-3-4-9-8(12)5-7-10(15-9)6(2)14-11(7)13/h3-6,9-10H,1-2H3/b4-3+/t6-,9-,10+/m0/s1.
What are the key properties of (2S,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-7,7a-dihydrofuro[3,4-b]pyran-3,5-dione?
(2S,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-7,7a-dihydrofuro[3,4-b]pyran-3,5-dione has a molecular weight of 208.21 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-7,7a-dihydrofuro[3,4-b]pyran-3,5-dione is sourced from PubChem (CID 11183379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).