[1-acetyloxy-5,10-dihydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate

C33H48O8 — CID 75971580

IUPAC[1-acetyloxy-5,10-dihydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate
SMILESC=CC(=C)CCC1(C)C(C)C(OC(=O)C=CC=CCCCCC)C(O)C23C(=CC(O)CC12)C(OC)OC3OC(C)=O
InChIInChI=1S/C33H48O8/c1-8-10-11-12-13-14-15-16-27(36)40-28-22(4)32(6,18-17-21(3)9-2)26-20-24(35)19-25-30(38-7)41-31(39-23(5)34)33(25,26)29(28)37/h9,13-16,19,22,24,26,28-31,35,37H,2-3,8,10-12,17-18,20H2,1,4-7H3
InChIKeyIIKQVONZJJQKFU-UHFFFAOYSA-N
MW572.74 g/mol
LogP5.32
Rot. Bonds13

About [1-acetyloxy-5,10-dihydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate

[1-acetyloxy-5,10-dihydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate (PubChem CID 75971580) has the molecular formula C33H48O8 and a molecular weight of 572.74 g/mol. Its IUPAC name is [1-acetyloxy-5,10-dihydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate.

Molecular Properties

Compound Name[1-acetyloxy-5,10-dihydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate
PubChem CID75971580
Molecular FormulaC33H48O8
Molecular Weight572.74 g/mol
Exact Mass572.33
IUPAC Name[1-acetyloxy-5,10-dihydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate
SMILESC=CC(=C)CCC1(C)C(C)C(OC(=O)C=CC=CCCCCC)C(O)C23C(=CC(O)CC12)C(OC)OC3OC(C)=O
InChIInChI=1S/C33H48O8/c1-8-10-11-12-13-14-15-16-27(36)40-28-22(4)32(6,18-17-21(3)9-2)26-20-24(35)19-25-30(38-7)41-31(39-23(5)34)33(25,26)29(28)37/h9,13-16,19,22,24,26,28-31,35,37H,2-3,8,10-12,17-18,20H2,1,4-7H3
InChIKeyIIKQVONZJJQKFU-UHFFFAOYSA-N
XLogP5.32
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-acetyloxy-5,10-dihydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate 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 [1-acetyloxy-5,10-dihydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate?
The IUPAC name of [1-acetyloxy-5,10-dihydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate (CID 75971580) is [1-acetyloxy-5,10-dihydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate.
What is the SMILES notation for [1-acetyloxy-5,10-dihydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate?
The canonical SMILES for [1-acetyloxy-5,10-dihydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate is C=CC(=C)CCC1(C)C(C)C(OC(=O)C=CC=CCCCCC)C(O)C23C(=CC(O)CC12)C(OC)OC3OC(C)=O.
What is the InChIKey of [1-acetyloxy-5,10-dihydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate?
The InChIKey is IIKQVONZJJQKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O8/c1-8-10-11-12-13-14-15-16-27(36)40-28-22(4)32(6,18-17-21(3)9-2)26-20-24(35)19-25-30(38-7)41-31(39-23(5)34)33(25,26)29(28)37/h9,13-16,19,22,24,26,28-31,35,37H,2-3,8,10-12,17-18,20H2,1,4-7H3.
What are the key properties of [1-acetyloxy-5,10-dihydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate?
[1-acetyloxy-5,10-dihydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate has a molecular weight of 572.74 g/mol, XLogP of 5.32, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-5,10-dihydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate is sourced from PubChem (CID 75971580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).