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

C27H38O7 — CID 73349185

IUPAC[(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] butanoate
SMILESC=CC(=C)CC[C@]1(C)[C@H]2CC(=O)C=C3[C@H](OC(=O)CCC)O[C@H](OC(C)=O)[C@@]32[C@H](OC)C[C@@H]1C
InChIInChI=1S/C27H38O7/c1-8-10-23(30)33-24-20-14-19(29)15-21-26(6,12-11-16(3)9-2)17(4)13-22(31-7)27(20,21)25(34-24)32-18(5)28/h9,14,17,21-22,24-25H,2-3,8,10-13,15H2,1,4-7H3/t17-,21+,22+,24+,25-,26-,27-/m0/s1
InChIKeyIBCAWXJQHQPFKN-IIQDEMOSSA-N
MW474.59 g/mol
LogP4.66
Rot. Bonds9

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

[(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] butanoate (PubChem CID 73349185) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is [(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] butanoate.

Molecular Properties

Compound Name[(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] butanoate
PubChem CID73349185
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Name[(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] butanoate
SMILESC=CC(=C)CC[C@]1(C)[C@H]2CC(=O)C=C3[C@H](OC(=O)CCC)O[C@H](OC(C)=O)[C@@]32[C@H](OC)C[C@@H]1C
InChIInChI=1S/C27H38O7/c1-8-10-23(30)33-24-20-14-19(29)15-21-26(6,12-11-16(3)9-2)17(4)13-22(31-7)27(20,21)25(34-24)32-18(5)28/h9,14,17,21-22,24-25H,2-3,8,10-13,15H2,1,4-7H3/t17-,21+,22+,24+,25-,26-,27-/m0/s1
InChIKeyIBCAWXJQHQPFKN-IIQDEMOSSA-N
XLogP4.66
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] butanoate?
The IUPAC name of [(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] butanoate (CID 73349185) is [(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] butanoate.
What is the SMILES notation for [(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] butanoate?
The canonical SMILES for [(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] butanoate is C=CC(=C)CC[C@]1(C)[C@H]2CC(=O)C=C3[C@H](OC(=O)CCC)O[C@H](OC(C)=O)[C@@]32[C@H](OC)C[C@@H]1C.
What is the InChIKey of [(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] butanoate?
The InChIKey is IBCAWXJQHQPFKN-IIQDEMOSSA-N. The full InChI is InChI=1S/C27H38O7/c1-8-10-23(30)33-24-20-14-19(29)15-21-26(6,12-11-16(3)9-2)17(4)13-22(31-7)27(20,21)25(34-24)32-18(5)28/h9,14,17,21-22,24-25H,2-3,8,10-13,15H2,1,4-7H3/t17-,21+,22+,24+,25-,26-,27-/m0/s1.
What are the key properties of [(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] butanoate?
[(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] butanoate has a molecular weight of 474.59 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] butanoate is sourced from PubChem (CID 73349185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).