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

C15H16O3 — CID 25147592

IUPAC(5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5H-1-benzofuran-4,7-dione
SMILESC=C[C@]1(C)C(=O)c2occ(C)c2C(=O)[C@H]1C(=C)C
InChIInChI=1S/C15H16O3/c1-6-15(5)11(8(2)3)12(16)10-9(4)7-18-13(10)14(15)17/h6-7,11H,1-2H2,3-5H3/t11-,15+/m1/s1
InChIKeyRLWUPZZWFFGPKU-ABAIWWIYSA-N
MW244.29 g/mol
LogP3.35
Rot. Bonds2

About (5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5H-1-benzofuran-4,7-dione

(5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5H-1-benzofuran-4,7-dione (PubChem CID 25147592) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5H-1-benzofuran-4,7-dione.

Molecular Properties

Compound Name(5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5H-1-benzofuran-4,7-dione
PubChem CID25147592
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5H-1-benzofuran-4,7-dione
SMILESC=C[C@]1(C)C(=O)c2occ(C)c2C(=O)[C@H]1C(=C)C
InChIInChI=1S/C15H16O3/c1-6-15(5)11(8(2)3)12(16)10-9(4)7-18-13(10)14(15)17/h6-7,11H,1-2H2,3-5H3/t11-,15+/m1/s1
InChIKeyRLWUPZZWFFGPKU-ABAIWWIYSA-N
XLogP3.35
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5H-1-benzofuran-4,7-dione?
The IUPAC name of (5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5H-1-benzofuran-4,7-dione (CID 25147592) is (5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5H-1-benzofuran-4,7-dione.
What is the SMILES notation for (5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5H-1-benzofuran-4,7-dione?
The canonical SMILES for (5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5H-1-benzofuran-4,7-dione is C=C[C@]1(C)C(=O)c2occ(C)c2C(=O)[C@H]1C(=C)C.
What is the InChIKey of (5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5H-1-benzofuran-4,7-dione?
The InChIKey is RLWUPZZWFFGPKU-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H16O3/c1-6-15(5)11(8(2)3)12(16)10-9(4)7-18-13(10)14(15)17/h6-7,11H,1-2H2,3-5H3/t11-,15+/m1/s1.
What are the key properties of (5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5H-1-benzofuran-4,7-dione?
(5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5H-1-benzofuran-4,7-dione has a molecular weight of 244.29 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5H-1-benzofuran-4,7-dione is sourced from PubChem (CID 25147592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).