(3aR,4R,7aS)-4-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

C11H16O2 — CID 59975471

IUPAC(3aR,4R,7aS)-4-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESC/C=C/[C@H]1CCC[C@@H]2C(=O)OC[C@@H]21
InChIInChI=1S/C11H16O2/c1-2-4-8-5-3-6-9-10(8)7-13-11(9)12/h2,4,8-10H,3,5-7H2,1H3/b4-2+/t8-,9-,10+/m0/s1
InChIKeySQJCKWSLSNCCSD-LNQPUUFCSA-N
MW180.25 g/mol
LogP2.15
Rot. Bonds1

About (3aR,4R,7aS)-4-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

(3aR,4R,7aS)-4-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 59975471) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID59975471
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aR,4R,7aS)-4-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESC/C=C/[C@H]1CCC[C@@H]2C(=O)OC[C@@H]21
InChIInChI=1S/C11H16O2/c1-2-4-8-5-3-6-9-10(8)7-13-11(9)12/h2,4,8-10H,3,5-7H2,1H3/b4-2+/t8-,9-,10+/m0/s1
InChIKeySQJCKWSLSNCCSD-LNQPUUFCSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Cnidilide
CID 160710
Bicyclo(2.2.2)oct-5-ene-2,3-dicarboxylic Anhydride
CID 220977
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-(4-methyl-3-penten-1-yl)-
CID 122486
Endo-bicyclo(2.2.2)oct-5-ene-2,3-dicarboxylic anhydride
CID 90468
4-Isopropyl-7-methyl-3a,4,7,7a-tetrahydro-4,7-ethanoisobenzofuran-1,3-dione
CID 3092153
8-Methyl-10-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 305563
4-(4,8-Dimethyl-3,7-nonadienyl) cyclohex-4-ene-1,2-dioic anhydride
CID 53709990
Oblongolide
CID 176630
5-((E)-4,8-Dimethyl-nona-3,7-dienyl)-3a,4,7,7a-tetrahydro-isobenzofuran-1,3-dione
CID 13137195
Oblongolide G
CID 11637688
8-Methyl-5-(propan-2-yl)-3a,4,7,7a-tetrahydro-4,7-ethano-2-benzofuran-1,3-dione
CID 52324
(9b-Methyl-1-oxo-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl)methyl acetate
CID 73037972

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aR,4R,7aS)-4-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 59975471) is (3aR,4R,7aS)-4-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aR,4R,7aS)-4-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aR,4R,7aS)-4-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is C/C=C/[C@H]1CCC[C@@H]2C(=O)OC[C@@H]21.
What is the InChIKey of (3aR,4R,7aS)-4-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is SQJCKWSLSNCCSD-LNQPUUFCSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-4-8-5-3-6-9-10(8)7-13-11(9)12/h2,4,8-10H,3,5-7H2,1H3/b4-2+/t8-,9-,10+/m0/s1.
What are the key properties of (3aR,4R,7aS)-4-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
(3aR,4R,7aS)-4-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4-[(E)-prop-1-enyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 59975471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).