(4aR,5S,8R,9aR)-8-hydroxy-9a-methoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one

C16H22O4 — CID 11185028

IUPAC(4aR,5S,8R,9aR)-8-hydroxy-9a-methoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCO[C@@]12C=C3[C@H](O)CC[C@H](C)[C@@]3(C)CC1=C(C)C(=O)O2
InChIInChI=1S/C16H22O4/c1-9-5-6-13(17)12-8-16(19-4)11(7-15(9,12)3)10(2)14(18)20-16/h8-9,13,17H,5-7H2,1-4H3/t9-,13+,15+,16+/m0/s1
InChIKeyKOPBXBMGJCLPOI-CZLJMHDISA-N
MW278.35 g/mol
LogP2.33
Rot. Bonds1

About (4aR,5S,8R,9aR)-8-hydroxy-9a-methoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one

(4aR,5S,8R,9aR)-8-hydroxy-9a-methoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one (PubChem CID 11185028) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (4aR,5S,8R,9aR)-8-hydroxy-9a-methoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aR,5S,8R,9aR)-8-hydroxy-9a-methoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID11185028
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(4aR,5S,8R,9aR)-8-hydroxy-9a-methoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCO[C@@]12C=C3[C@H](O)CC[C@H](C)[C@@]3(C)CC1=C(C)C(=O)O2
InChIInChI=1S/C16H22O4/c1-9-5-6-13(17)12-8-16(19-4)11(7-15(9,12)3)10(2)14(18)20-16/h8-9,13,17H,5-7H2,1-4H3/t9-,13+,15+,16+/m0/s1
InChIKeyKOPBXBMGJCLPOI-CZLJMHDISA-N
XLogP2.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,5S,8R,9aR)-8-hydroxy-9a-methoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,8R,9aR)-8-hydroxy-9a-methoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (4aR,5S,8R,9aR)-8-hydroxy-9a-methoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one (CID 11185028) is (4aR,5S,8R,9aR)-8-hydroxy-9a-methoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4aR,5S,8R,9aR)-8-hydroxy-9a-methoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aR,5S,8R,9aR)-8-hydroxy-9a-methoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one is CO[C@@]12C=C3[C@H](O)CC[C@H](C)[C@@]3(C)CC1=C(C)C(=O)O2.
What is the InChIKey of (4aR,5S,8R,9aR)-8-hydroxy-9a-methoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The InChIKey is KOPBXBMGJCLPOI-CZLJMHDISA-N. The full InChI is InChI=1S/C16H22O4/c1-9-5-6-13(17)12-8-16(19-4)11(7-15(9,12)3)10(2)14(18)20-16/h8-9,13,17H,5-7H2,1-4H3/t9-,13+,15+,16+/m0/s1.
What are the key properties of (4aR,5S,8R,9aR)-8-hydroxy-9a-methoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
(4aR,5S,8R,9aR)-8-hydroxy-9a-methoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one has a molecular weight of 278.35 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,8R,9aR)-8-hydroxy-9a-methoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 11185028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).