(6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (Z)-2-methylbut-2-enoate

C21H30O6 — CID 131751304

IUPAC(6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2(OC)CC2CCC(O)C(C)C21C
InChIInChI=1S/C21H30O6/c1-7-11(2)18(23)26-17-16-12(3)19(24)27-21(16,25-6)10-14-8-9-15(22)13(4)20(14,17)5/h7,13-15,17,22H,8-10H2,1-6H3/b11-7-
InChIKeyBMPRGPGLZWJNOP-XFFZJAGNSA-N
MW378.47 g/mol
LogP2.90
Rot. Bonds3

About (6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (Z)-2-methylbut-2-enoate

(6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (Z)-2-methylbut-2-enoate (PubChem CID 131751304) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is (6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name(6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (Z)-2-methylbut-2-enoate
PubChem CID131751304
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name(6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2(OC)CC2CCC(O)C(C)C21C
InChIInChI=1S/C21H30O6/c1-7-11(2)18(23)26-17-16-12(3)19(24)27-21(16,25-6)10-14-8-9-15(22)13(4)20(14,17)5/h7,13-15,17,22H,8-10H2,1-6H3/b11-7-
InChIKeyBMPRGPGLZWJNOP-XFFZJAGNSA-N
XLogP2.90
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (Z)-2-methylbut-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (Z)-2-methylbut-2-enoate?
The IUPAC name of (6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (Z)-2-methylbut-2-enoate (CID 131751304) is (6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (Z)-2-methylbut-2-enoate.
What is the SMILES notation for (6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (Z)-2-methylbut-2-enoate?
The canonical SMILES for (6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2(OC)CC2CCC(O)C(C)C21C.
What is the InChIKey of (6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (Z)-2-methylbut-2-enoate?
The InChIKey is BMPRGPGLZWJNOP-XFFZJAGNSA-N. The full InChI is InChI=1S/C21H30O6/c1-7-11(2)18(23)26-17-16-12(3)19(24)27-21(16,25-6)10-14-8-9-15(22)13(4)20(14,17)5/h7,13-15,17,22H,8-10H2,1-6H3/b11-7-.
What are the key properties of (6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (Z)-2-methylbut-2-enoate?
(6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (Z)-2-methylbut-2-enoate has a molecular weight of 378.47 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 131751304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).