(3aS,4S,8aR)-4-[(E)-prop-1-enyl]-3a,4,6,8a-tetrahydro-1H-furo[3,4-c]oxepin-3-one

C11H14O3 — CID 10035512

IUPAC(3aS,4S,8aR)-4-[(E)-prop-1-enyl]-3a,4,6,8a-tetrahydro-1H-furo[3,4-c]oxepin-3-one
SMILESC/C=C/[C@@H]1OCC=C[C@H]2COC(=O)[C@H]12
InChIInChI=1S/C11H14O3/c1-2-4-9-10-8(5-3-6-13-9)7-14-11(10)12/h2-5,8-10H,6-7H2,1H3/b4-2+/t8-,9-,10-/m0/s1
InChIKeyXAEZRZMLGGJAQN-GBXVNXHZSA-N
MW194.23 g/mol
LogP1.31
Rot. Bonds1

About (3aS,4S,8aR)-4-[(E)-prop-1-enyl]-3a,4,6,8a-tetrahydro-1H-furo[3,4-c]oxepin-3-one

(3aS,4S,8aR)-4-[(E)-prop-1-enyl]-3a,4,6,8a-tetrahydro-1H-furo[3,4-c]oxepin-3-one (PubChem CID 10035512) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (3aS,4S,8aR)-4-[(E)-prop-1-enyl]-3a,4,6,8a-tetrahydro-1H-furo[3,4-c]oxepin-3-one.

Molecular Properties

Compound Name(3aS,4S,8aR)-4-[(E)-prop-1-enyl]-3a,4,6,8a-tetrahydro-1H-furo[3,4-c]oxepin-3-one
PubChem CID10035512
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(3aS,4S,8aR)-4-[(E)-prop-1-enyl]-3a,4,6,8a-tetrahydro-1H-furo[3,4-c]oxepin-3-one
SMILESC/C=C/[C@@H]1OCC=C[C@H]2COC(=O)[C@H]12
InChIInChI=1S/C11H14O3/c1-2-4-9-10-8(5-3-6-13-9)7-14-11(10)12/h2-5,8-10H,6-7H2,1H3/b4-2+/t8-,9-,10-/m0/s1
InChIKeyXAEZRZMLGGJAQN-GBXVNXHZSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4S,8aR)-4-[(E)-prop-1-enyl]-3a,4,6,8a-tetrahydro-1H-furo[3,4-c]oxepin-3-one with MolForge

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Launch Full Analysis

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
(1S,4R)-7-Oxa-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid dimethyl ester
CID 44351170
7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid, dimethyl ester, (exo,exo)-
CID 99205
Dimethyl 7-oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 304349
dimethyl (1S,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 90679333
(1R,2R,4R)-ethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12194348
Hydrogen ethyl-exo-3,6-epoxy-1,2,3,6-tetrahydrophthalate
CID 12271770
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
dimethyl (1S,2S,3R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 9990753
Methyl (1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964723

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,8aR)-4-[(E)-prop-1-enyl]-3a,4,6,8a-tetrahydro-1H-furo[3,4-c]oxepin-3-one?
The IUPAC name of (3aS,4S,8aR)-4-[(E)-prop-1-enyl]-3a,4,6,8a-tetrahydro-1H-furo[3,4-c]oxepin-3-one (CID 10035512) is (3aS,4S,8aR)-4-[(E)-prop-1-enyl]-3a,4,6,8a-tetrahydro-1H-furo[3,4-c]oxepin-3-one.
What is the SMILES notation for (3aS,4S,8aR)-4-[(E)-prop-1-enyl]-3a,4,6,8a-tetrahydro-1H-furo[3,4-c]oxepin-3-one?
The canonical SMILES for (3aS,4S,8aR)-4-[(E)-prop-1-enyl]-3a,4,6,8a-tetrahydro-1H-furo[3,4-c]oxepin-3-one is C/C=C/[C@@H]1OCC=C[C@H]2COC(=O)[C@H]12.
What is the InChIKey of (3aS,4S,8aR)-4-[(E)-prop-1-enyl]-3a,4,6,8a-tetrahydro-1H-furo[3,4-c]oxepin-3-one?
The InChIKey is XAEZRZMLGGJAQN-GBXVNXHZSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-4-9-10-8(5-3-6-13-9)7-14-11(10)12/h2-5,8-10H,6-7H2,1H3/b4-2+/t8-,9-,10-/m0/s1.
What are the key properties of (3aS,4S,8aR)-4-[(E)-prop-1-enyl]-3a,4,6,8a-tetrahydro-1H-furo[3,4-c]oxepin-3-one?
(3aS,4S,8aR)-4-[(E)-prop-1-enyl]-3a,4,6,8a-tetrahydro-1H-furo[3,4-c]oxepin-3-one has a molecular weight of 194.23 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,8aR)-4-[(E)-prop-1-enyl]-3a,4,6,8a-tetrahydro-1H-furo[3,4-c]oxepin-3-one is sourced from PubChem (CID 10035512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).