(3aS,5R,6R,7aS)-6-ethenyl-6-methyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one

C14H20O2 — CID 10680459

IUPAC(3aS,5R,6R,7aS)-6-ethenyl-6-methyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
SMILESC=C[C@@]1(C)C[C@@H]2OC(=O)C[C@@H]2C[C@@H]1C(=C)C
InChIInChI=1S/C14H20O2/c1-5-14(4)8-12-10(7-13(15)16-12)6-11(14)9(2)3/h5,10-12H,1-2,6-8H2,3-4H3/t10-,11+,12-,14-/m0/s1
InChIKeyIJTSCYFMJMYSIH-OPDFLTKYSA-N
MW220.31 g/mol
LogP3.10
Rot. Bonds2

About (3aS,5R,6R,7aS)-6-ethenyl-6-methyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one

(3aS,5R,6R,7aS)-6-ethenyl-6-methyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one (PubChem CID 10680459) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (3aS,5R,6R,7aS)-6-ethenyl-6-methyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,5R,6R,7aS)-6-ethenyl-6-methyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
PubChem CID10680459
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(3aS,5R,6R,7aS)-6-ethenyl-6-methyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
SMILESC=C[C@@]1(C)C[C@@H]2OC(=O)C[C@@H]2C[C@@H]1C(=C)C
InChIInChI=1S/C14H20O2/c1-5-14(4)8-12-10(7-13(15)16-12)6-11(14)9(2)3/h5,10-12H,1-2,6-8H2,3-4H3/t10-,11+,12-,14-/m0/s1
InChIKeyIJTSCYFMJMYSIH-OPDFLTKYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,5R,6R,7aS)-6-ethenyl-6-methyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,7aS)-6-ethenyl-6-methyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The IUPAC name of (3aS,5R,6R,7aS)-6-ethenyl-6-methyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one (CID 10680459) is (3aS,5R,6R,7aS)-6-ethenyl-6-methyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aS,5R,6R,7aS)-6-ethenyl-6-methyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3aS,5R,6R,7aS)-6-ethenyl-6-methyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one is C=C[C@@]1(C)C[C@@H]2OC(=O)C[C@@H]2C[C@@H]1C(=C)C.
What is the InChIKey of (3aS,5R,6R,7aS)-6-ethenyl-6-methyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is IJTSCYFMJMYSIH-OPDFLTKYSA-N. The full InChI is InChI=1S/C14H20O2/c1-5-14(4)8-12-10(7-13(15)16-12)6-11(14)9(2)3/h5,10-12H,1-2,6-8H2,3-4H3/t10-,11+,12-,14-/m0/s1.
What are the key properties of (3aS,5R,6R,7aS)-6-ethenyl-6-methyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
(3aS,5R,6R,7aS)-6-ethenyl-6-methyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one has a molecular weight of 220.31 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,7aS)-6-ethenyl-6-methyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 10680459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).