(3S,3aS,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one

C16H22O4 — CID 139591066

IUPAC(3S,3aS,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one
SMILESCO[C@@]12C=C3C=CC(=O)[C@@H](C)[C@]3(C)C[C@]1(O)[C@@H](C)CO2
InChIInChI=1S/C16H22O4/c1-10-8-20-16(19-4)7-12-5-6-13(17)11(2)14(12,3)9-15(10,16)18/h5-7,10-11,18H,8-9H2,1-4H3/t10-,11+,14-,15-,16+/m0/s1
InChIKeySFCGEIHSBRXLDW-DCIASYOESA-N
MW278.35 g/mol
LogP1.84
Rot. Bonds1

About (3S,3aS,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one

(3S,3aS,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one (PubChem CID 139591066) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3S,3aS,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one.

Molecular Properties

Compound Name(3S,3aS,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one
PubChem CID139591066
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(3S,3aS,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one
SMILESCO[C@@]12C=C3C=CC(=O)[C@@H](C)[C@]3(C)C[C@]1(O)[C@@H](C)CO2
InChIInChI=1S/C16H22O4/c1-10-8-20-16(19-4)7-12-5-6-13(17)11(2)14(12,3)9-15(10,16)18/h5-7,10-11,18H,8-9H2,1-4H3/t10-,11+,14-,15-,16+/m0/s1
InChIKeySFCGEIHSBRXLDW-DCIASYOESA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Microsphaeropsisin
CID 9993704
6-dehydroxy-6-oxopereniporin A
CID 139590034
(3aR,4aR,5R,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one
CID 14335796
Microsphaeropsisin B
CID 139590423
Microsphaeropsisin C
CID 139590424
Dihydrobipolaroxin C
CID 156581387
3a,9a-Dihydroxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one
CID 162919406
Septoreremophilane B
CID 170988413
Microsphaeropsisin A
CID 139583307
(3aR,4aS,5S,9aR)-3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[][1]benzouran-6-one
CID 139583942
(3aS,4aR,5R,9aR)-3a,5-dihydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4H-benzo[][1]benzouran-6-one
CID 139584840
(3aR,4aS,5S,9aS)-3a,5,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4H-benzo[][1]benzouran-6-one
CID 139585028

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one?
The IUPAC name of (3S,3aS,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one (CID 139591066) is (3S,3aS,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one.
What is the SMILES notation for (3S,3aS,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one?
The canonical SMILES for (3S,3aS,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one is CO[C@@]12C=C3C=CC(=O)[C@@H](C)[C@]3(C)C[C@]1(O)[C@@H](C)CO2.
What is the InChIKey of (3S,3aS,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one?
The InChIKey is SFCGEIHSBRXLDW-DCIASYOESA-N. The full InChI is InChI=1S/C16H22O4/c1-10-8-20-16(19-4)7-12-5-6-13(17)11(2)14(12,3)9-15(10,16)18/h5-7,10-11,18H,8-9H2,1-4H3/t10-,11+,14-,15-,16+/m0/s1.
What are the key properties of (3S,3aS,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one?
(3S,3aS,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one has a molecular weight of 278.35 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one is sourced from PubChem (CID 139591066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).