[(1S,3R,5R,6aS,7S,8S,9R,10S)-1,3-diacetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] acetate

C31H46O9 — CID 25090798

IUPAC[(1S,3R,5R,6aS,7S,8S,9R,10S)-1,3-diacetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] acetate
SMILESC=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OCCCC)C(OC(C)=O)C23C(=C[C@H](OC)C[C@H]21)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIInChI=1S/C31H46O9/c1-10-12-15-36-26-19(4)30(8,14-13-18(3)11-2)25-17-23(35-9)16-24-28(38-21(6)33)40-29(39-22(7)34)31(24,25)27(26)37-20(5)32/h11,13,16,19,23,25-29H,2,10,12,14-15,17H2,1,3-9H3/b18-13-/t19-,23+,25+,26-,27?,28+,29-,30-,31?/m1/s1
InChIKeyPJTKXSCDQSJEFL-JUKLJPJYSA-N
MW562.70 g/mol
LogP5.04
Rot. Bonds11

About [(1S,3R,5R,6aS,7S,8S,9R,10S)-1,3-diacetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] acetate

[(1S,3R,5R,6aS,7S,8S,9R,10S)-1,3-diacetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] acetate (PubChem CID 25090798) has the molecular formula C31H46O9 and a molecular weight of 562.70 g/mol. Its IUPAC name is [(1S,3R,5R,6aS,7S,8S,9R,10S)-1,3-diacetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,5R,6aS,7S,8S,9R,10S)-1,3-diacetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] acetate
PubChem CID25090798
Molecular FormulaC31H46O9
Molecular Weight562.70 g/mol
Exact Mass562.31
IUPAC Name[(1S,3R,5R,6aS,7S,8S,9R,10S)-1,3-diacetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] acetate
SMILESC=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OCCCC)C(OC(C)=O)C23C(=C[C@H](OC)C[C@H]21)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIInChI=1S/C31H46O9/c1-10-12-15-36-26-19(4)30(8,14-13-18(3)11-2)25-17-23(35-9)16-24-28(38-21(6)33)40-29(39-22(7)34)31(24,25)27(26)37-20(5)32/h11,13,16,19,23,25-29H,2,10,12,14-15,17H2,1,3-9H3/b18-13-/t19-,23+,25+,26-,27?,28+,29-,30-,31?/m1/s1
InChIKeyPJTKXSCDQSJEFL-JUKLJPJYSA-N
XLogP5.04
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.70
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,3R,5R,6aS,7S,8S,9R,10S)-1,3-diacetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] acetate 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 [(1S,3R,5R,6aS,7S,8S,9R,10S)-1,3-diacetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] acetate?
The IUPAC name of [(1S,3R,5R,6aS,7S,8S,9R,10S)-1,3-diacetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] acetate (CID 25090798) is [(1S,3R,5R,6aS,7S,8S,9R,10S)-1,3-diacetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] acetate.
What is the SMILES notation for [(1S,3R,5R,6aS,7S,8S,9R,10S)-1,3-diacetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] acetate?
The canonical SMILES for [(1S,3R,5R,6aS,7S,8S,9R,10S)-1,3-diacetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] acetate is C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OCCCC)C(OC(C)=O)C23C(=C[C@H](OC)C[C@H]21)[C@@H](OC(C)=O)O[C@H]3OC(C)=O.
What is the InChIKey of [(1S,3R,5R,6aS,7S,8S,9R,10S)-1,3-diacetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] acetate?
The InChIKey is PJTKXSCDQSJEFL-JUKLJPJYSA-N. The full InChI is InChI=1S/C31H46O9/c1-10-12-15-36-26-19(4)30(8,14-13-18(3)11-2)25-17-23(35-9)16-24-28(38-21(6)33)40-29(39-22(7)34)31(24,25)27(26)37-20(5)32/h11,13,16,19,23,25-29H,2,10,12,14-15,17H2,1,3-9H3/b18-13-/t19-,23+,25+,26-,27?,28+,29-,30-,31?/m1/s1.
What are the key properties of [(1S,3R,5R,6aS,7S,8S,9R,10S)-1,3-diacetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] acetate?
[(1S,3R,5R,6aS,7S,8S,9R,10S)-1,3-diacetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] acetate has a molecular weight of 562.70 g/mol, XLogP of 5.04, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5R,6aS,7S,8S,9R,10S)-1,3-diacetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] acetate is sourced from PubChem (CID 25090798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).