(3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one

C15H20O4 — CID 10333020

IUPAC(3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
SMILESC=C[C@]1(C)C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO
InChIInChI=1S/C15H20O4/c1-5-15(4)6-10(17)11-9(3)14(18)19-13(11)12(15)8(2)7-16/h5,10-13,16-17H,1-3,6-7H2,4H3/t10-,11+,12+,13-,15+/m0/s1
InChIKeyGQBRDBUFLQZZBP-IHWVXMPCSA-N
MW264.32 g/mol
LogP1.21
Rot. Bonds3

About (3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one

(3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one (PubChem CID 10333020) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
PubChem CID10333020
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
SMILESC=C[C@]1(C)C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO
InChIInChI=1S/C15H20O4/c1-5-15(4)6-10(17)11-9(3)14(18)19-13(11)12(15)8(2)7-16/h5,10-13,16-17H,1-3,6-7H2,4H3/t10-,11+,12+,13-,15+/m0/s1
InChIKeyGQBRDBUFLQZZBP-IHWVXMPCSA-N
XLogP1.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one?
The IUPAC name of (3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one (CID 10333020) is (3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one.
What is the SMILES notation for (3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one?
The canonical SMILES for (3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one is C=C[C@]1(C)C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO.
What is the InChIKey of (3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one?
The InChIKey is GQBRDBUFLQZZBP-IHWVXMPCSA-N. The full InChI is InChI=1S/C15H20O4/c1-5-15(4)6-10(17)11-9(3)14(18)19-13(11)12(15)8(2)7-16/h5,10-13,16-17H,1-3,6-7H2,4H3/t10-,11+,12+,13-,15+/m0/s1.
What are the key properties of (3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one?
(3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one has a molecular weight of 264.32 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one is sourced from PubChem (CID 10333020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).