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

C15H22O3 — CID 162984261

IUPAC(3S,3aS,5S,6S,7S,7aS)-6-ethenyl-5-hydroxy-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)[C@H](C(=C)C)[C@H]2OC(=O)[C@@H](C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C15H22O3/c1-6-15(5)11(16)7-10-9(4)14(17)18-13(10)12(15)8(2)3/h6,9-13,16H,1-2,7H2,3-5H3/t9-,10-,11-,12+,13-,15+/m0/s1
InChIKeyCJANUBPCKSSOSU-QBOXMOKDSA-N
MW250.34 g/mol
LogP2.31
Rot. Bonds2

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

(3S,3aS,5S,6S,7S,7aS)-6-ethenyl-5-hydroxy-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one (PubChem CID 162984261) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S,3aS,5S,6S,7S,7aS)-6-ethenyl-5-hydroxy-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,5S,6S,7S,7aS)-6-ethenyl-5-hydroxy-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
PubChem CID162984261
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3S,3aS,5S,6S,7S,7aS)-6-ethenyl-5-hydroxy-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)[C@H](C(=C)C)[C@H]2OC(=O)[C@@H](C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C15H22O3/c1-6-15(5)11(16)7-10-9(4)14(17)18-13(10)12(15)8(2)3/h6,9-13,16H,1-2,7H2,3-5H3/t9-,10-,11-,12+,13-,15+/m0/s1
InChIKeyCJANUBPCKSSOSU-QBOXMOKDSA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aS,5S,6S,7S,7aS)-6-ethenyl-5-hydroxy-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,5S,6S,7S,7aS)-6-ethenyl-5-hydroxy-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,5S,6S,7S,7aS)-6-ethenyl-5-hydroxy-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one (CID 162984261) is (3S,3aS,5S,6S,7S,7aS)-6-ethenyl-5-hydroxy-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,5S,6S,7S,7aS)-6-ethenyl-5-hydroxy-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,5S,6S,7S,7aS)-6-ethenyl-5-hydroxy-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)[C@H](C(=C)C)[C@H]2OC(=O)[C@@H](C)[C@@H]2C[C@@H]1O.
What is the InChIKey of (3S,3aS,5S,6S,7S,7aS)-6-ethenyl-5-hydroxy-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is CJANUBPCKSSOSU-QBOXMOKDSA-N. The full InChI is InChI=1S/C15H22O3/c1-6-15(5)11(16)7-10-9(4)14(17)18-13(10)12(15)8(2)3/h6,9-13,16H,1-2,7H2,3-5H3/t9-,10-,11-,12+,13-,15+/m0/s1.
What are the key properties of (3S,3aS,5S,6S,7S,7aS)-6-ethenyl-5-hydroxy-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
(3S,3aS,5S,6S,7S,7aS)-6-ethenyl-5-hydroxy-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 250.34 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5S,6S,7S,7aS)-6-ethenyl-5-hydroxy-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 162984261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).