methyl (1S,4S,4aS,9aS)-1-bromo-3-oxo-4-phenyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyran-1-carboxylate

C20H17BrO4 — CID 10834876

IUPACmethyl (1S,4S,4aS,9aS)-1-bromo-3-oxo-4-phenyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyran-1-carboxylate
SMILESCOC(=O)[C@]1(Br)OC(=O)[C@H](c2ccccc2)[C@@H]2c3ccccc3C[C@@H]21
InChIInChI=1S/C20H17BrO4/c1-24-19(23)20(21)15-11-13-9-5-6-10-14(13)17(15)16(18(22)25-20)12-7-3-2-4-8-12/h2-10,15-17H,11H2,1H3/t15-,16+,17+,20+/m0/s1
InChIKeyWGNJOIZFPPYDJD-TVKQPGBESA-N
MW401.26 g/mol
LogP3.55
Rot. Bonds2

About methyl (1S,4S,4aS,9aS)-1-bromo-3-oxo-4-phenyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyran-1-carboxylate

methyl (1S,4S,4aS,9aS)-1-bromo-3-oxo-4-phenyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyran-1-carboxylate (PubChem CID 10834876) has the molecular formula C20H17BrO4 and a molecular weight of 401.26 g/mol. Its IUPAC name is methyl (1S,4S,4aS,9aS)-1-bromo-3-oxo-4-phenyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyran-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,4aS,9aS)-1-bromo-3-oxo-4-phenyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyran-1-carboxylate
PubChem CID10834876
Molecular FormulaC20H17BrO4
Molecular Weight401.26 g/mol
Exact Mass400.03
IUPAC Namemethyl (1S,4S,4aS,9aS)-1-bromo-3-oxo-4-phenyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyran-1-carboxylate
SMILESCOC(=O)[C@]1(Br)OC(=O)[C@H](c2ccccc2)[C@@H]2c3ccccc3C[C@@H]21
InChIInChI=1S/C20H17BrO4/c1-24-19(23)20(21)15-11-13-9-5-6-10-14(13)17(15)16(18(22)25-20)12-7-3-2-4-8-12/h2-10,15-17H,11H2,1H3/t15-,16+,17+,20+/m0/s1
InChIKeyWGNJOIZFPPYDJD-TVKQPGBESA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,4aS,9aS)-1-bromo-3-oxo-4-phenyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyran-1-carboxylate?
The IUPAC name of methyl (1S,4S,4aS,9aS)-1-bromo-3-oxo-4-phenyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyran-1-carboxylate (CID 10834876) is methyl (1S,4S,4aS,9aS)-1-bromo-3-oxo-4-phenyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyran-1-carboxylate.
What is the SMILES notation for methyl (1S,4S,4aS,9aS)-1-bromo-3-oxo-4-phenyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyran-1-carboxylate?
The canonical SMILES for methyl (1S,4S,4aS,9aS)-1-bromo-3-oxo-4-phenyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyran-1-carboxylate is COC(=O)[C@]1(Br)OC(=O)[C@H](c2ccccc2)[C@@H]2c3ccccc3C[C@@H]21.
What is the InChIKey of methyl (1S,4S,4aS,9aS)-1-bromo-3-oxo-4-phenyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyran-1-carboxylate?
The InChIKey is WGNJOIZFPPYDJD-TVKQPGBESA-N. The full InChI is InChI=1S/C20H17BrO4/c1-24-19(23)20(21)15-11-13-9-5-6-10-14(13)17(15)16(18(22)25-20)12-7-3-2-4-8-12/h2-10,15-17H,11H2,1H3/t15-,16+,17+,20+/m0/s1.
What are the key properties of methyl (1S,4S,4aS,9aS)-1-bromo-3-oxo-4-phenyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyran-1-carboxylate?
methyl (1S,4S,4aS,9aS)-1-bromo-3-oxo-4-phenyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyran-1-carboxylate has a molecular weight of 401.26 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,4aS,9aS)-1-bromo-3-oxo-4-phenyl-4,4a,9,9a-tetrahydroindeno[2,1-c]pyran-1-carboxylate is sourced from PubChem (CID 10834876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).