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

C16H20O4 — CID 162894041

IUPAC(3aR,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one
SMILESC=C1CO[C@]2(OC)C=C3C=CC(=O)[C@@H](C)[C@]3(C)C[C@@]12O
InChIInChI=1S/C16H20O4/c1-10-8-20-16(19-4)7-12-5-6-13(17)11(2)14(12,3)9-15(10,16)18/h5-7,11,18H,1,8-9H2,2-4H3/t11-,14+,15-,16-/m1/s1
InChIKeyHKZPSJMPWWKZDM-MSQAHXEGSA-N
MW276.33 g/mol
LogP1.76
Rot. Bonds1

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

(3aR,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one (PubChem CID 162894041) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (3aR,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one.

Molecular Properties

Compound Name(3aR,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one
PubChem CID162894041
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(3aR,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one
SMILESC=C1CO[C@]2(OC)C=C3C=CC(=O)[C@@H](C)[C@]3(C)C[C@@]12O
InChIInChI=1S/C16H20O4/c1-10-8-20-16(19-4)7-12-5-6-13(17)11(2)14(12,3)9-15(10,16)18/h5-7,11,18H,1,8-9H2,2-4H3/t11-,14+,15-,16-/m1/s1
InChIKeyHKZPSJMPWWKZDM-MSQAHXEGSA-N
XLogP1.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
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,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one?
The IUPAC name of (3aR,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one (CID 162894041) is (3aR,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one.
What is the SMILES notation for (3aR,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one?
The canonical SMILES for (3aR,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one is C=C1CO[C@]2(OC)C=C3C=CC(=O)[C@@H](C)[C@]3(C)C[C@@]12O.
What is the InChIKey of (3aR,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one?
The InChIKey is HKZPSJMPWWKZDM-MSQAHXEGSA-N. The full InChI is InChI=1S/C16H20O4/c1-10-8-20-16(19-4)7-12-5-6-13(17)11(2)14(12,3)9-15(10,16)18/h5-7,11,18H,1,8-9H2,2-4H3/t11-,14+,15-,16-/m1/s1.
What are the key properties of (3aR,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one?
(3aR,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one has a molecular weight of 276.33 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one is sourced from PubChem (CID 162894041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).