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

C25H27BrO8 — CID 177088484

IUPACmethyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(2-bromoacetyl)oxy-6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate
SMILESCC#Cc1occc1[C@@H]1C[C@@H]2[C@H]3C(=O)[C@@H](OC(=O)CBr)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIInChI=1S/C25H27BrO8/c1-4-5-17-14(7-9-32-17)18-10-15-13(23(29)34-18)6-8-25(2)16(24(30)31-3)11-19(22(28)21(15)25)33-20(27)12-26/h7,9,13,15-16,18-19,21H,6,8,10-12H2,1-3H3/t13-,15+,16+,18+,19+,21+,25+/m1/s1
InChIKeyCPKJHKUZHCMNHJ-PCWQTFTDSA-N
MW535.39 g/mol
LogP3.36
Rot. Bonds4

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

methyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(2-bromoacetyl)oxy-6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate (PubChem CID 177088484) has the molecular formula C25H27BrO8 and a molecular weight of 535.39 g/mol. Its IUPAC name is methyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(2-bromoacetyl)oxy-6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-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-(2-bromoacetyl)oxy-6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate
PubChem CID177088484
Molecular FormulaC25H27BrO8
Molecular Weight535.39 g/mol
Exact Mass534.09
IUPAC Namemethyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(2-bromoacetyl)oxy-6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate
SMILESCC#Cc1occc1[C@@H]1C[C@@H]2[C@H]3C(=O)[C@@H](OC(=O)CBr)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIInChI=1S/C25H27BrO8/c1-4-5-17-14(7-9-32-17)18-10-15-13(23(29)34-18)6-8-25(2)16(24(30)31-3)11-19(22(28)21(15)25)33-20(27)12-26/h7,9,13,15-16,18-19,21H,6,8,10-12H2,1-3H3/t13-,15+,16+,18+,19+,21+,25+/m1/s1
InChIKeyCPKJHKUZHCMNHJ-PCWQTFTDSA-N
XLogP3.36
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(2-bromoacetyl)oxy-6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-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-(2-bromoacetyl)oxy-6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-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-(2-bromoacetyl)oxy-6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate (CID 177088484) is methyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(2-bromoacetyl)oxy-6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-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-(2-bromoacetyl)oxy-6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-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-(2-bromoacetyl)oxy-6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate is CC#Cc1occc1[C@@H]1C[C@@H]2[C@H]3C(=O)[C@@H](OC(=O)CBr)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1.
What is the InChIKey of methyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(2-bromoacetyl)oxy-6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate?
The InChIKey is CPKJHKUZHCMNHJ-PCWQTFTDSA-N. The full InChI is InChI=1S/C25H27BrO8/c1-4-5-17-14(7-9-32-17)18-10-15-13(23(29)34-18)6-8-25(2)16(24(30)31-3)11-19(22(28)21(15)25)33-20(27)12-26/h7,9,13,15-16,18-19,21H,6,8,10-12H2,1-3H3/t13-,15+,16+,18+,19+,21+,25+/m1/s1.
What are the key properties of methyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(2-bromoacetyl)oxy-6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate?
methyl (2S,4aR,6aR,7R,9S,10aR,10bR)-9-(2-bromoacetyl)oxy-6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate has a molecular weight of 535.39 g/mol, XLogP of 3.36, 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-(2-bromoacetyl)oxy-6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 177088484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).