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

C15H22O2 — CID 11160662

IUPAC(3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
SMILESC=C[C@]1(C)CC[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]1C(=C)C
InChIInChI=1S/C15H22O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,10-13H,1-2,7-8H2,3-5H3/t10-,11-,12+,13-,15+/m0/s1
InChIKeyLMNJALUUIMXUQQ-DKBOKBLXSA-N
MW234.34 g/mol
LogP3.34
Rot. Bonds2

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

(3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one (PubChem CID 11160662) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
PubChem CID11160662
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
SMILESC=C[C@]1(C)CC[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]1C(=C)C
InChIInChI=1S/C15H22O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,10-13H,1-2,7-8H2,3-5H3/t10-,11-,12+,13-,15+/m0/s1
InChIKeyLMNJALUUIMXUQQ-DKBOKBLXSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-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 (3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The IUPAC name of (3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one (CID 11160662) is (3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one is C=C[C@]1(C)CC[C@@H]2[C@H](OC(=O)[C@H]2C)[C@H]1C(=C)C.
What is the InChIKey of (3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is LMNJALUUIMXUQQ-DKBOKBLXSA-N. The full InChI is InChI=1S/C15H22O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,10-13H,1-2,7-8H2,3-5H3/t10-,11-,12+,13-,15+/m0/s1.
What are the key properties of (3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
(3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 11160662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).