[(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] butanoate

C28H38O8 — CID 155541156

IUPAC[(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] butanoate
SMILESC=CC(=C)CCC1(C)C(C)CC(=O)C23C(=C[C@H](OC(=O)CCC)CC12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIInChI=1S/C28H38O8/c1-8-10-24(32)35-20-14-21-25(33-18(5)29)36-26(34-19(6)30)28(21)22(15-20)27(7,12-11-16(3)9-2)17(4)13-23(28)31/h9,14,17,20,22,25-26H,2-3,8,10-13,15H2,1,4-7H3/t17?,20-,22?,25-,26+,27?,28?/m0/s1
InChIKeyFNBYOSZOQAZRAW-KWCFWXNCSA-N
MW502.60 g/mol
LogP4.58
Rot. Bonds9

About [(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] butanoate

[(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] butanoate (PubChem CID 155541156) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is [(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] butanoate.

Molecular Properties

Compound Name[(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] butanoate
PubChem CID155541156
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name[(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] butanoate
SMILESC=CC(=C)CCC1(C)C(C)CC(=O)C23C(=C[C@H](OC(=O)CCC)CC12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIInChI=1S/C28H38O8/c1-8-10-24(32)35-20-14-21-25(33-18(5)29)36-26(34-19(6)30)28(21)22(15-20)27(7,12-11-16(3)9-2)17(4)13-23(28)31/h9,14,17,20,22,25-26H,2-3,8,10-13,15H2,1,4-7H3/t17?,20-,22?,25-,26+,27?,28?/m0/s1
InChIKeyFNBYOSZOQAZRAW-KWCFWXNCSA-N
XLogP4.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] butanoate?
The IUPAC name of [(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] butanoate (CID 155541156) is [(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] butanoate.
What is the SMILES notation for [(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] butanoate?
The canonical SMILES for [(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] butanoate is C=CC(=C)CCC1(C)C(C)CC(=O)C23C(=C[C@H](OC(=O)CCC)CC12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O.
What is the InChIKey of [(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] butanoate?
The InChIKey is FNBYOSZOQAZRAW-KWCFWXNCSA-N. The full InChI is InChI=1S/C28H38O8/c1-8-10-24(32)35-20-14-21-25(33-18(5)29)36-26(34-19(6)30)28(21)22(15-20)27(7,12-11-16(3)9-2)17(4)13-23(28)31/h9,14,17,20,22,25-26H,2-3,8,10-13,15H2,1,4-7H3/t17?,20-,22?,25-,26+,27?,28?/m0/s1.
What are the key properties of [(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] butanoate?
[(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] butanoate has a molecular weight of 502.60 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] butanoate is sourced from PubChem (CID 155541156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).