(3aR,4aS,5S,9aR)-3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one

C15H18O5 — CID 139583942

IUPAC(3aR,4aS,5S,9aR)-3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one
SMILESC=C1CO[C@]2(O)C=C3C=CC(=O)[C@@](C)(O)[C@@]3(C)C[C@@]12O
InChIInChI=1S/C15H18O5/c1-9-7-20-15(19)6-10-4-5-11(16)13(3,17)12(10,2)8-14(9,15)18/h4-6,17-19H,1,7-8H2,2-3H3/t12-,13+,14+,15+/m0/s1
InChIKeyDZHGRAQTZQORPX-GBJTYRQASA-N
MW278.30 g/mol
LogP0.22
Rot. Bonds

About (3aR,4aS,5S,9aR)-3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one

(3aR,4aS,5S,9aR)-3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one (PubChem CID 139583942) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (3aR,4aS,5S,9aR)-3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one.

Molecular Properties

Compound Name(3aR,4aS,5S,9aR)-3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one
PubChem CID139583942
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(3aR,4aS,5S,9aR)-3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one
SMILESC=C1CO[C@]2(O)C=C3C=CC(=O)[C@@](C)(O)[C@@]3(C)C[C@@]12O
InChIInChI=1S/C15H18O5/c1-9-7-20-15(19)6-10-4-5-11(16)13(3,17)12(10,2)8-14(9,15)18/h4-6,17-19H,1,7-8H2,2-3H3/t12-,13+,14+,15+/m0/s1
InChIKeyDZHGRAQTZQORPX-GBJTYRQASA-N
XLogP0.22
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (3aR,4aS,5S,9aR)-3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one?
The IUPAC name of (3aR,4aS,5S,9aR)-3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one (CID 139583942) is (3aR,4aS,5S,9aR)-3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one.
What is the SMILES notation for (3aR,4aS,5S,9aR)-3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one?
The canonical SMILES for (3aR,4aS,5S,9aR)-3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one is C=C1CO[C@]2(O)C=C3C=CC(=O)[C@@](C)(O)[C@@]3(C)C[C@@]12O.
What is the InChIKey of (3aR,4aS,5S,9aR)-3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one?
The InChIKey is DZHGRAQTZQORPX-GBJTYRQASA-N. The full InChI is InChI=1S/C15H18O5/c1-9-7-20-15(19)6-10-4-5-11(16)13(3,17)12(10,2)8-14(9,15)18/h4-6,17-19H,1,7-8H2,2-3H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of (3aR,4aS,5S,9aR)-3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one?
(3aR,4aS,5S,9aR)-3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one has a molecular weight of 278.30 g/mol, XLogP of 0.22, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aS,5S,9aR)-3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one is sourced from PubChem (CID 139583942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).