(6S)-6-ethenyl-3,6-dimethyl-5-propan-2-ylidene-7H-1-benzofuran-4-one

C15H18O2 — CID 90900855

IUPAC(6S)-6-ethenyl-3,6-dimethyl-5-propan-2-ylidene-7H-1-benzofuran-4-one
SMILESC=C[C@]1(C)Cc2occ(C)c2C(=O)C1=C(C)C
InChIInChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8H,1,7H2,2-5H3/t15-/m1/s1
InChIKeyVWWCDVHRHSFKKK-OAHLLOKOSA-N
MW230.31 g/mol
LogP3.86
Rot. Bonds1

About (6S)-6-ethenyl-3,6-dimethyl-5-propan-2-ylidene-7H-1-benzofuran-4-one

(6S)-6-ethenyl-3,6-dimethyl-5-propan-2-ylidene-7H-1-benzofuran-4-one (PubChem CID 90900855) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (6S)-6-ethenyl-3,6-dimethyl-5-propan-2-ylidene-7H-1-benzofuran-4-one.

Molecular Properties

Compound Name(6S)-6-ethenyl-3,6-dimethyl-5-propan-2-ylidene-7H-1-benzofuran-4-one
PubChem CID90900855
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(6S)-6-ethenyl-3,6-dimethyl-5-propan-2-ylidene-7H-1-benzofuran-4-one
SMILESC=C[C@]1(C)Cc2occ(C)c2C(=O)C1=C(C)C
InChIInChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8H,1,7H2,2-5H3/t15-/m1/s1
InChIKeyVWWCDVHRHSFKKK-OAHLLOKOSA-N
XLogP3.86
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-ethenyl-3,6-dimethyl-5-propan-2-ylidene-7H-1-benzofuran-4-one?
The IUPAC name of (6S)-6-ethenyl-3,6-dimethyl-5-propan-2-ylidene-7H-1-benzofuran-4-one (CID 90900855) is (6S)-6-ethenyl-3,6-dimethyl-5-propan-2-ylidene-7H-1-benzofuran-4-one.
What is the SMILES notation for (6S)-6-ethenyl-3,6-dimethyl-5-propan-2-ylidene-7H-1-benzofuran-4-one?
The canonical SMILES for (6S)-6-ethenyl-3,6-dimethyl-5-propan-2-ylidene-7H-1-benzofuran-4-one is C=C[C@]1(C)Cc2occ(C)c2C(=O)C1=C(C)C.
What is the InChIKey of (6S)-6-ethenyl-3,6-dimethyl-5-propan-2-ylidene-7H-1-benzofuran-4-one?
The InChIKey is VWWCDVHRHSFKKK-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8H,1,7H2,2-5H3/t15-/m1/s1.
What are the key properties of (6S)-6-ethenyl-3,6-dimethyl-5-propan-2-ylidene-7H-1-benzofuran-4-one?
(6S)-6-ethenyl-3,6-dimethyl-5-propan-2-ylidene-7H-1-benzofuran-4-one has a molecular weight of 230.31 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-ethenyl-3,6-dimethyl-5-propan-2-ylidene-7H-1-benzofuran-4-one is sourced from PubChem (CID 90900855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).