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

C11H14O3 — CID 11469610

IUPAC(2S,4aR,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-2,4a,7,7a-tetrahydrofuro[3,4-b]pyran-5-one
SMILESC/C=C/[C@H]1C=C[C@H]2C(=O)O[C@@H](C)[C@H]2O1
InChIInChI=1S/C11H14O3/c1-3-4-8-5-6-9-10(14-8)7(2)13-11(9)12/h3-10H,1-2H3/b4-3+/t7-,8-,9+,10+/m0/s1
InChIKeyCNDVJPUIZQZQNJ-VTHCJYECSA-N
MW194.23 g/mol
LogP1.45
Rot. Bonds1

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

(2S,4aR,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-2,4a,7,7a-tetrahydrofuro[3,4-b]pyran-5-one (PubChem CID 11469610) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (2S,4aR,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-2,4a,7,7a-tetrahydrofuro[3,4-b]pyran-5-one.

Molecular Properties

Compound Name(2S,4aR,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-2,4a,7,7a-tetrahydrofuro[3,4-b]pyran-5-one
PubChem CID11469610
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(2S,4aR,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-2,4a,7,7a-tetrahydrofuro[3,4-b]pyran-5-one
SMILESC/C=C/[C@H]1C=C[C@H]2C(=O)O[C@@H](C)[C@H]2O1
InChIInChI=1S/C11H14O3/c1-3-4-8-5-6-9-10(14-8)7(2)13-11(9)12/h3-10H,1-2H3/b4-3+/t7-,8-,9+,10+/m0/s1
InChIKeyCNDVJPUIZQZQNJ-VTHCJYECSA-N
XLogP1.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4aR,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-2,4a,7,7a-tetrahydrofuro[3,4-b]pyran-5-one with MolForge

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Related Compounds

Methyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12271748
Acetic acid 1,3-dioxo-1,3,3A,4,7,7A-hexahydro-isobenzofuran-4-YL ester
CID 272743
(1R,2R,4R)-ethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12194348
1,1-Dimethylethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12914729
2-Ethoxycarbonyl-3-methylene-7-oxa-5-norbornene
CID 14813811
Methyl (1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964723
Methyl exo-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 93501382
(3aR,7aR)-3a-[(2-methylpropan-2-yl)oxy]-3,6,7,7a-tetrahydro-1-benzofuran-2-one
CID 134900192
methyl (1S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134928153
methyl (1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134928943
methyl (1S,2R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134928945
methyl (1S,4R)-1,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134929018

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-2,4a,7,7a-tetrahydrofuro[3,4-b]pyran-5-one?
The IUPAC name of (2S,4aR,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-2,4a,7,7a-tetrahydrofuro[3,4-b]pyran-5-one (CID 11469610) is (2S,4aR,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-2,4a,7,7a-tetrahydrofuro[3,4-b]pyran-5-one.
What is the SMILES notation for (2S,4aR,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-2,4a,7,7a-tetrahydrofuro[3,4-b]pyran-5-one?
The canonical SMILES for (2S,4aR,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-2,4a,7,7a-tetrahydrofuro[3,4-b]pyran-5-one is C/C=C/[C@H]1C=C[C@H]2C(=O)O[C@@H](C)[C@H]2O1.
What is the InChIKey of (2S,4aR,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-2,4a,7,7a-tetrahydrofuro[3,4-b]pyran-5-one?
The InChIKey is CNDVJPUIZQZQNJ-VTHCJYECSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-4-8-5-6-9-10(14-8)7(2)13-11(9)12/h3-10H,1-2H3/b4-3+/t7-,8-,9+,10+/m0/s1.
What are the key properties of (2S,4aR,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-2,4a,7,7a-tetrahydrofuro[3,4-b]pyran-5-one?
(2S,4aR,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-2,4a,7,7a-tetrahydrofuro[3,4-b]pyran-5-one has a molecular weight of 194.23 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-2,4a,7,7a-tetrahydrofuro[3,4-b]pyran-5-one is sourced from PubChem (CID 11469610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).