(3aS,5R,5aS,9aS,9bR)-3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-7-one

C15H20O4 — CID 25105021

IUPAC(3aS,5R,5aS,9aS,9bR)-3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-7-one
SMILESC=C1CO[C@@]2(O)C[C@@H](C)[C@@H]3CC(=O)C(C)=C[C@H]3[C@@]12O
InChIInChI=1S/C15H20O4/c1-8-4-12-11(5-13(8)16)9(2)6-14(17)15(12,18)10(3)7-19-14/h4,9,11-12,17-18H,3,5-7H2,1-2H3/t9-,11+,12-,14+,15+/m1/s1
InChIKeyUTUIPQCWJRFXEG-OGGHUHLFSA-N
MW264.32 g/mol
LogP1.18
Rot. Bonds

About (3aS,5R,5aS,9aS,9bR)-3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-7-one

(3aS,5R,5aS,9aS,9bR)-3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-7-one (PubChem CID 25105021) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3aS,5R,5aS,9aS,9bR)-3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-7-one.

Molecular Properties

Compound Name(3aS,5R,5aS,9aS,9bR)-3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-7-one
PubChem CID25105021
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3aS,5R,5aS,9aS,9bR)-3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-7-one
SMILESC=C1CO[C@@]2(O)C[C@@H](C)[C@@H]3CC(=O)C(C)=C[C@H]3[C@@]12O
InChIInChI=1S/C15H20O4/c1-8-4-12-11(5-13(8)16)9(2)6-14(17)15(12,18)10(3)7-19-14/h4,9,11-12,17-18H,3,5-7H2,1-2H3/t9-,11+,12-,14+,15+/m1/s1
InChIKeyUTUIPQCWJRFXEG-OGGHUHLFSA-N
XLogP1.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3aS,5R,5aS,9aS,9bR)-3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-7-one?
The IUPAC name of (3aS,5R,5aS,9aS,9bR)-3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-7-one (CID 25105021) is (3aS,5R,5aS,9aS,9bR)-3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-7-one.
What is the SMILES notation for (3aS,5R,5aS,9aS,9bR)-3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-7-one?
The canonical SMILES for (3aS,5R,5aS,9aS,9bR)-3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-7-one is C=C1CO[C@@]2(O)C[C@@H](C)[C@@H]3CC(=O)C(C)=C[C@H]3[C@@]12O.
What is the InChIKey of (3aS,5R,5aS,9aS,9bR)-3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-7-one?
The InChIKey is UTUIPQCWJRFXEG-OGGHUHLFSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-4-12-11(5-13(8)16)9(2)6-14(17)15(12,18)10(3)7-19-14/h4,9,11-12,17-18H,3,5-7H2,1-2H3/t9-,11+,12-,14+,15+/m1/s1.
What are the key properties of (3aS,5R,5aS,9aS,9bR)-3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-7-one?
(3aS,5R,5aS,9aS,9bR)-3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-7-one has a molecular weight of 264.32 g/mol, XLogP of 1.18, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,5aS,9aS,9bR)-3a,9b-dihydroxy-5,8-dimethyl-1-methylidene-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-7-one is sourced from PubChem (CID 25105021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).