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

C27H27BrO8 — CID 102387579

IUPACmethyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(4-bromobenzoyl)oxy-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(Br)cc2)C(=O)[C@@H]2[C@H]3C[C@@H](c4ccoc4)OC(=O)[C@@H]3CC[C@]21C
InChIInChI=1S/C27H27BrO8/c1-27-9-7-17-18(11-20(35-25(17)31)15-8-10-34-13-15)22(27)23(29)21(12-19(27)26(32)33-2)36-24(30)14-3-5-16(28)6-4-14/h3-6,8,10,13,17-22H,7,9,11-12H2,1-2H3/t17-,18+,19+,20+,21+,22+,27+/m1/s1
InChIKeyHHFDDIKENSIFII-FBGYEMNQSA-N
MW559.41 g/mol
LogP4.67
Rot. Bonds4

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

methyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(4-bromobenzoyl)oxy-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate (PubChem CID 102387579) has the molecular formula C27H27BrO8 and a molecular weight of 559.41 g/mol. Its IUPAC name is methyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(4-bromobenzoyl)oxy-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(4-bromobenzoyl)oxy-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate
PubChem CID102387579
Molecular FormulaC27H27BrO8
Molecular Weight559.41 g/mol
Exact Mass558.09
IUPAC Namemethyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(4-bromobenzoyl)oxy-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(Br)cc2)C(=O)[C@@H]2[C@H]3C[C@@H](c4ccoc4)OC(=O)[C@@H]3CC[C@]21C
InChIInChI=1S/C27H27BrO8/c1-27-9-7-17-18(11-20(35-25(17)31)15-8-10-34-13-15)22(27)23(29)21(12-19(27)26(32)33-2)36-24(30)14-3-5-16(28)6-4-14/h3-6,8,10,13,17-22H,7,9,11-12H2,1-2H3/t17-,18+,19+,20+,21+,22+,27+/m1/s1
InChIKeyHHFDDIKENSIFII-FBGYEMNQSA-N
XLogP4.67
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.41
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(4-bromobenzoyl)oxy-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate?
The IUPAC name of methyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(4-bromobenzoyl)oxy-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate (CID 102387579) is methyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(4-bromobenzoyl)oxy-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate.
What is the SMILES notation for methyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(4-bromobenzoyl)oxy-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate?
The canonical SMILES for methyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(4-bromobenzoyl)oxy-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate is COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(Br)cc2)C(=O)[C@@H]2[C@H]3C[C@@H](c4ccoc4)OC(=O)[C@@H]3CC[C@]21C.
What is the InChIKey of methyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(4-bromobenzoyl)oxy-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate?
The InChIKey is HHFDDIKENSIFII-FBGYEMNQSA-N. The full InChI is InChI=1S/C27H27BrO8/c1-27-9-7-17-18(11-20(35-25(17)31)15-8-10-34-13-15)22(27)23(29)21(12-19(27)26(32)33-2)36-24(30)14-3-5-16(28)6-4-14/h3-6,8,10,13,17-22H,7,9,11-12H2,1-2H3/t17-,18+,19+,20+,21+,22+,27+/m1/s1.
What are the key properties of methyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(4-bromobenzoyl)oxy-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate?
methyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(4-bromobenzoyl)oxy-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate has a molecular weight of 559.41 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(4-bromobenzoyl)oxy-2-(furan-3-yl)-6a-methyl-4,10-dioxo-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 102387579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).