5-O-[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] 1-O-methyl pentanedioate

C27H34O10 — CID 71613711

IUPAC5-O-[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] 1-O-methyl pentanedioate
SMILESCOC(=O)CCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIInChI=1S/C27H34O10/c1-26-10-8-16-25(32)37-19(15-9-11-35-14-15)13-27(16,2)23(26)22(30)18(12-17(26)24(31)34-4)36-21(29)7-5-6-20(28)33-3/h9,11,14,16-19,23H,5-8,10,12-13H2,1-4H3/t16-,17-,18-,19-,23-,26-,27-/m0/s1
InChIKeyGJIPUOVMCCRVJQ-HYVGBNOBSA-N
MW518.56 g/mol
LogP3.32
Rot. Bonds7

About 5-O-[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] 1-O-methyl pentanedioate

5-O-[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] 1-O-methyl pentanedioate (PubChem CID 71613711) has the molecular formula C27H34O10 and a molecular weight of 518.56 g/mol. Its IUPAC name is 5-O-[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] 1-O-methyl pentanedioate.

Molecular Properties

Compound Name5-O-[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] 1-O-methyl pentanedioate
PubChem CID71613711
Molecular FormulaC27H34O10
Molecular Weight518.56 g/mol
Exact Mass518.22
IUPAC Name5-O-[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] 1-O-methyl pentanedioate
SMILESCOC(=O)CCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIInChI=1S/C27H34O10/c1-26-10-8-16-25(32)37-19(15-9-11-35-14-15)13-27(16,2)23(26)22(30)18(12-17(26)24(31)34-4)36-21(29)7-5-6-20(28)33-3/h9,11,14,16-19,23H,5-8,10,12-13H2,1-4H3/t16-,17-,18-,19-,23-,26-,27-/m0/s1
InChIKeyGJIPUOVMCCRVJQ-HYVGBNOBSA-N
XLogP3.32
TPSA135.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-O-[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] 1-O-methyl pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] 1-O-methyl pentanedioate?
The IUPAC name of 5-O-[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] 1-O-methyl pentanedioate (CID 71613711) is 5-O-[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] 1-O-methyl pentanedioate.
What is the SMILES notation for 5-O-[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] 1-O-methyl pentanedioate?
The canonical SMILES for 5-O-[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] 1-O-methyl pentanedioate is COC(=O)CCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O.
What is the InChIKey of 5-O-[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] 1-O-methyl pentanedioate?
The InChIKey is GJIPUOVMCCRVJQ-HYVGBNOBSA-N. The full InChI is InChI=1S/C27H34O10/c1-26-10-8-16-25(32)37-19(15-9-11-35-14-15)13-27(16,2)23(26)22(30)18(12-17(26)24(31)34-4)36-21(29)7-5-6-20(28)33-3/h9,11,14,16-19,23H,5-8,10,12-13H2,1-4H3/t16-,17-,18-,19-,23-,26-,27-/m0/s1.
What are the key properties of 5-O-[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] 1-O-methyl pentanedioate?
5-O-[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] 1-O-methyl pentanedioate has a molecular weight of 518.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] 1-O-methyl pentanedioate is sourced from PubChem (CID 71613711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).