methyl (4aR,6S,7R,9S,10aS,10bR)-9-butanoyloxy-2-(furan-3-yl)-6,10b-dimethyl-4,10-dioxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[f]isochromene-7-carboxylate

C25H32O8 — CID 12004410

IUPACmethyl (4aR,6S,7R,9S,10aS,10bR)-9-butanoyloxy-2-(furan-3-yl)-6,10b-dimethyl-4,10-dioxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[f]isochromene-7-carboxylate
SMILESCCCC(=O)O[C@H]1C[C@@H](C(=O)OC)C2C(C)C[C@H]3C(=O)OC(c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIInChI=1S/C25H32O8/c1-5-6-19(26)32-17-10-15(23(28)30-4)20-13(2)9-16-24(29)33-18(14-7-8-31-12-14)11-25(16,3)21(20)22(17)27/h7-8,12-13,15-18,20-21H,5-6,9-11H2,1-4H3/t13?,15-,16+,17+,18?,20?,21-,25+/m1/s1
InChIKeyZINLPCWUZSXICB-LNPCJIKRSA-N
MW460.52 g/mol
LogP3.64
Rot. Bonds5

About methyl (4aR,6S,7R,9S,10aS,10bR)-9-butanoyloxy-2-(furan-3-yl)-6,10b-dimethyl-4,10-dioxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[f]isochromene-7-carboxylate

methyl (4aR,6S,7R,9S,10aS,10bR)-9-butanoyloxy-2-(furan-3-yl)-6,10b-dimethyl-4,10-dioxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[f]isochromene-7-carboxylate (PubChem CID 12004410) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is methyl (4aR,6S,7R,9S,10aS,10bR)-9-butanoyloxy-2-(furan-3-yl)-6,10b-dimethyl-4,10-dioxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[f]isochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,6S,7R,9S,10aS,10bR)-9-butanoyloxy-2-(furan-3-yl)-6,10b-dimethyl-4,10-dioxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[f]isochromene-7-carboxylate
PubChem CID12004410
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Namemethyl (4aR,6S,7R,9S,10aS,10bR)-9-butanoyloxy-2-(furan-3-yl)-6,10b-dimethyl-4,10-dioxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[f]isochromene-7-carboxylate
SMILESCCCC(=O)O[C@H]1C[C@@H](C(=O)OC)C2C(C)C[C@H]3C(=O)OC(c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIInChI=1S/C25H32O8/c1-5-6-19(26)32-17-10-15(23(28)30-4)20-13(2)9-16-24(29)33-18(14-7-8-31-12-14)11-25(16,3)21(20)22(17)27/h7-8,12-13,15-18,20-21H,5-6,9-11H2,1-4H3/t13?,15-,16+,17+,18?,20?,21-,25+/m1/s1
InChIKeyZINLPCWUZSXICB-LNPCJIKRSA-N
XLogP3.64
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (4aR,6S,7R,9S,10aS,10bR)-9-butanoyloxy-2-(furan-3-yl)-6,10b-dimethyl-4,10-dioxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[f]isochromene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,6S,7R,9S,10aS,10bR)-9-butanoyloxy-2-(furan-3-yl)-6,10b-dimethyl-4,10-dioxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[f]isochromene-7-carboxylate?
The IUPAC name of methyl (4aR,6S,7R,9S,10aS,10bR)-9-butanoyloxy-2-(furan-3-yl)-6,10b-dimethyl-4,10-dioxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[f]isochromene-7-carboxylate (CID 12004410) is methyl (4aR,6S,7R,9S,10aS,10bR)-9-butanoyloxy-2-(furan-3-yl)-6,10b-dimethyl-4,10-dioxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[f]isochromene-7-carboxylate.
What is the SMILES notation for methyl (4aR,6S,7R,9S,10aS,10bR)-9-butanoyloxy-2-(furan-3-yl)-6,10b-dimethyl-4,10-dioxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[f]isochromene-7-carboxylate?
The canonical SMILES for methyl (4aR,6S,7R,9S,10aS,10bR)-9-butanoyloxy-2-(furan-3-yl)-6,10b-dimethyl-4,10-dioxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[f]isochromene-7-carboxylate is CCCC(=O)O[C@H]1C[C@@H](C(=O)OC)C2C(C)C[C@H]3C(=O)OC(c4ccoc4)C[C@]3(C)[C@H]2C1=O.
What is the InChIKey of methyl (4aR,6S,7R,9S,10aS,10bR)-9-butanoyloxy-2-(furan-3-yl)-6,10b-dimethyl-4,10-dioxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[f]isochromene-7-carboxylate?
The InChIKey is ZINLPCWUZSXICB-LNPCJIKRSA-N. The full InChI is InChI=1S/C25H32O8/c1-5-6-19(26)32-17-10-15(23(28)30-4)20-13(2)9-16-24(29)33-18(14-7-8-31-12-14)11-25(16,3)21(20)22(17)27/h7-8,12-13,15-18,20-21H,5-6,9-11H2,1-4H3/t13?,15-,16+,17+,18?,20?,21-,25+/m1/s1.
What are the key properties of methyl (4aR,6S,7R,9S,10aS,10bR)-9-butanoyloxy-2-(furan-3-yl)-6,10b-dimethyl-4,10-dioxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[f]isochromene-7-carboxylate?
methyl (4aR,6S,7R,9S,10aS,10bR)-9-butanoyloxy-2-(furan-3-yl)-6,10b-dimethyl-4,10-dioxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[f]isochromene-7-carboxylate has a molecular weight of 460.52 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,6S,7R,9S,10aS,10bR)-9-butanoyloxy-2-(furan-3-yl)-6,10b-dimethyl-4,10-dioxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 12004410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).