[1,10-diacetyloxy-3-butanoyloxy-5-methoxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate

C33H48O10 — CID 162852436

IUPAC[1,10-diacetyloxy-3-butanoyloxy-5-methoxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate
SMILESC=CC(C)=CCC1(C)C(C)C(OC(=O)CCC)C(OC(C)=O)C23C(=CC(OC)CC12)C(OC(=O)CCC)OC3OC(C)=O
InChIInChI=1S/C33H48O10/c1-10-13-26(36)41-28-20(5)32(8,16-15-19(4)12-3)25-18-23(38-9)17-24-30(42-27(37)14-11-2)43-31(40-22(7)35)33(24,25)29(28)39-21(6)34/h12,15,17,20,23,25,28-31H,3,10-11,13-14,16,18H2,1-2,4-9H3
InChIKeySOBDSHJYJAAUDH-UHFFFAOYSA-N
MW604.74 g/mol
LogP5.34
Rot. Bonds12

About [1,10-diacetyloxy-3-butanoyloxy-5-methoxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate

[1,10-diacetyloxy-3-butanoyloxy-5-methoxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate (PubChem CID 162852436) has the molecular formula C33H48O10 and a molecular weight of 604.74 g/mol. Its IUPAC name is [1,10-diacetyloxy-3-butanoyloxy-5-methoxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate.

Molecular Properties

Compound Name[1,10-diacetyloxy-3-butanoyloxy-5-methoxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate
PubChem CID162852436
Molecular FormulaC33H48O10
Molecular Weight604.74 g/mol
Exact Mass604.32
IUPAC Name[1,10-diacetyloxy-3-butanoyloxy-5-methoxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate
SMILESC=CC(C)=CCC1(C)C(C)C(OC(=O)CCC)C(OC(C)=O)C23C(=CC(OC)CC12)C(OC(=O)CCC)OC3OC(C)=O
InChIInChI=1S/C33H48O10/c1-10-13-26(36)41-28-20(5)32(8,16-15-19(4)12-3)25-18-23(38-9)17-24-30(42-27(37)14-11-2)43-31(40-22(7)35)33(24,25)29(28)39-21(6)34/h12,15,17,20,23,25,28-31H,3,10-11,13-14,16,18H2,1-2,4-9H3
InChIKeySOBDSHJYJAAUDH-UHFFFAOYSA-N
XLogP5.34
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [1,10-diacetyloxy-3-butanoyloxy-5-methoxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate 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 [1,10-diacetyloxy-3-butanoyloxy-5-methoxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate?
The IUPAC name of [1,10-diacetyloxy-3-butanoyloxy-5-methoxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate (CID 162852436) is [1,10-diacetyloxy-3-butanoyloxy-5-methoxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate.
What is the SMILES notation for [1,10-diacetyloxy-3-butanoyloxy-5-methoxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate?
The canonical SMILES for [1,10-diacetyloxy-3-butanoyloxy-5-methoxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate is C=CC(C)=CCC1(C)C(C)C(OC(=O)CCC)C(OC(C)=O)C23C(=CC(OC)CC12)C(OC(=O)CCC)OC3OC(C)=O.
What is the InChIKey of [1,10-diacetyloxy-3-butanoyloxy-5-methoxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate?
The InChIKey is SOBDSHJYJAAUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O10/c1-10-13-26(36)41-28-20(5)32(8,16-15-19(4)12-3)25-18-23(38-9)17-24-30(42-27(37)14-11-2)43-31(40-22(7)35)33(24,25)29(28)39-21(6)34/h12,15,17,20,23,25,28-31H,3,10-11,13-14,16,18H2,1-2,4-9H3.
What are the key properties of [1,10-diacetyloxy-3-butanoyloxy-5-methoxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate?
[1,10-diacetyloxy-3-butanoyloxy-5-methoxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate has a molecular weight of 604.74 g/mol, XLogP of 5.34, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1,10-diacetyloxy-3-butanoyloxy-5-methoxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate is sourced from PubChem (CID 162852436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).