(3aR,4aR,5R,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one

C15H18O4 — CID 14335796

IUPAC(3aR,4aR,5R,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one
SMILESC=C1CO[C@@]2(O)C=C3C=CC(=O)[C@H](C)[C@@]3(C)C[C@@]12O
InChIInChI=1S/C15H18O4/c1-9-7-19-15(18)6-11-4-5-12(16)10(2)13(11,3)8-14(9,15)17/h4-6,10,17-18H,1,7-8H2,2-3H3/t10-,13+,14+,15-/m0/s1
InChIKeyDKGJSDMEDKZKNB-QOWREQOWSA-N
MW262.31 g/mol
LogP1.10
Rot. Bonds

About (3aR,4aR,5R,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one

(3aR,4aR,5R,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one (PubChem CID 14335796) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (3aR,4aR,5R,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one.

Molecular Properties

Compound Name(3aR,4aR,5R,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one
PubChem CID14335796
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(3aR,4aR,5R,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one
SMILESC=C1CO[C@@]2(O)C=C3C=CC(=O)[C@H](C)[C@@]3(C)C[C@@]12O
InChIInChI=1S/C15H18O4/c1-9-7-19-15(18)6-11-4-5-12(16)10(2)13(11,3)8-14(9,15)17/h4-6,10,17-18H,1,7-8H2,2-3H3/t10-,13+,14+,15-/m0/s1
InChIKeyDKGJSDMEDKZKNB-QOWREQOWSA-N
XLogP1.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.10
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 (3aR,4aR,5R,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one?
The IUPAC name of (3aR,4aR,5R,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one (CID 14335796) is (3aR,4aR,5R,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one.
What is the SMILES notation for (3aR,4aR,5R,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one?
The canonical SMILES for (3aR,4aR,5R,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one is C=C1CO[C@@]2(O)C=C3C=CC(=O)[C@H](C)[C@@]3(C)C[C@@]12O.
What is the InChIKey of (3aR,4aR,5R,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one?
The InChIKey is DKGJSDMEDKZKNB-QOWREQOWSA-N. The full InChI is InChI=1S/C15H18O4/c1-9-7-19-15(18)6-11-4-5-12(16)10(2)13(11,3)8-14(9,15)17/h4-6,10,17-18H,1,7-8H2,2-3H3/t10-,13+,14+,15-/m0/s1.
What are the key properties of (3aR,4aR,5R,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one?
(3aR,4aR,5R,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one has a molecular weight of 262.31 g/mol, XLogP of 1.10, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aR,5R,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one is sourced from PubChem (CID 14335796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).