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

C16H20O5 — CID 139584840

IUPAC(3aS,4aR,5R,9aR)-3a,5-dihydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one
SMILESC=C1CO[C@]2(OC)C=C3C=CC(=O)[C@](C)(O)[C@]3(C)C[C@]12O
InChIInChI=1S/C16H20O5/c1-10-8-21-16(20-4)7-11-5-6-12(17)14(3,18)13(11,2)9-15(10,16)19/h5-7,18-19H,1,8-9H2,2-4H3/t13-,14+,15+,16-/m1/s1
InChIKeyLTQBFDFZNQYYQL-FXUDXRNXSA-N
MW292.33 g/mol
LogP0.87
Rot. Bonds1

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

(3aS,4aR,5R,9aR)-3a,5-dihydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one (PubChem CID 139584840) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is (3aS,4aR,5R,9aR)-3a,5-dihydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one.

Molecular Properties

Compound Name(3aS,4aR,5R,9aR)-3a,5-dihydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one
PubChem CID139584840
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name(3aS,4aR,5R,9aR)-3a,5-dihydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one
SMILESC=C1CO[C@]2(OC)C=C3C=CC(=O)[C@](C)(O)[C@]3(C)C[C@]12O
InChIInChI=1S/C16H20O5/c1-10-8-21-16(20-4)7-11-5-6-12(17)14(3,18)13(11,2)9-15(10,16)19/h5-7,18-19H,1,8-9H2,2-4H3/t13-,14+,15+,16-/m1/s1
InChIKeyLTQBFDFZNQYYQL-FXUDXRNXSA-N
XLogP0.87
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.87
H-Bond Donors ≤ 52
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 (3aS,4aR,5R,9aR)-3a,5-dihydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one?
The IUPAC name of (3aS,4aR,5R,9aR)-3a,5-dihydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one (CID 139584840) is (3aS,4aR,5R,9aR)-3a,5-dihydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one.
What is the SMILES notation for (3aS,4aR,5R,9aR)-3a,5-dihydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one?
The canonical SMILES for (3aS,4aR,5R,9aR)-3a,5-dihydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one is C=C1CO[C@]2(OC)C=C3C=CC(=O)[C@](C)(O)[C@]3(C)C[C@]12O.
What is the InChIKey of (3aS,4aR,5R,9aR)-3a,5-dihydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one?
The InChIKey is LTQBFDFZNQYYQL-FXUDXRNXSA-N. The full InChI is InChI=1S/C16H20O5/c1-10-8-21-16(20-4)7-11-5-6-12(17)14(3,18)13(11,2)9-15(10,16)19/h5-7,18-19H,1,8-9H2,2-4H3/t13-,14+,15+,16-/m1/s1.
What are the key properties of (3aS,4aR,5R,9aR)-3a,5-dihydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one?
(3aS,4aR,5R,9aR)-3a,5-dihydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one has a molecular weight of 292.33 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4aR,5R,9aR)-3a,5-dihydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4H-benzo[f][1]benzofuran-6-one is sourced from PubChem (CID 139584840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).