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

C15H24O — CID 6428360

IUPAC(3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran
SMILESC=C[C@]1(C)CC[C@@H]2[C@H](OC[C@H]2C)[C@H]1C(=C)C
InChIInChI=1S/C15H24O/c1-6-15(5)8-7-12-11(4)9-16-14(12)13(15)10(2)3/h6,11-14H,1-2,7-9H2,3-5H3/t11-,12+,13-,14+,15-/m1/s1
InChIKeyWHGDEUFMJMWQGK-QKGCVVFFSA-N
MW220.36 g/mol
LogP3.82
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-2H-1-benzofuran

(3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran (PubChem CID 6428360) has the molecular formula C15H24O and a molecular weight of 220.36 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-2H-1-benzofuran.

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-2H-1-benzofuran
PubChem CID6428360
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
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-2H-1-benzofuran
SMILESC=C[C@]1(C)CC[C@@H]2[C@H](OC[C@H]2C)[C@H]1C(=C)C
InChIInChI=1S/C15H24O/c1-6-15(5)8-7-12-11(4)9-16-14(12)13(15)10(2)3/h6,11-14H,1-2,7-9H2,3-5H3/t11-,12+,13-,14+,15-/m1/s1
InChIKeyWHGDEUFMJMWQGK-QKGCVVFFSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-2H-1-benzofuran 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-2H-1-benzofuran?
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-2H-1-benzofuran (CID 6428360) is (3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran.
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-2H-1-benzofuran?
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-2H-1-benzofuran is C=C[C@]1(C)CC[C@@H]2[C@H](OC[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-2H-1-benzofuran?
The InChIKey is WHGDEUFMJMWQGK-QKGCVVFFSA-N. The full InChI is InChI=1S/C15H24O/c1-6-15(5)8-7-12-11(4)9-16-14(12)13(15)10(2)3/h6,11-14H,1-2,7-9H2,3-5H3/t11-,12+,13-,14+,15-/m1/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-2H-1-benzofuran?
(3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran has a molecular weight of 220.36 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 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-2H-1-benzofuran is sourced from PubChem (CID 6428360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).