methyl (4aS,6S,7R,7aS)-6-(4-bromobenzoyl)oxy-7-hydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C18H17BrO7 — CID 143737750

IUPACmethyl (4aS,6S,7R,7aS)-6-(4-bromobenzoyl)oxy-7-hydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(=O)[C@H]2[C@@H]1C[C@H](OC(=O)c1ccc(Br)cc1)[C@]2(C)O
InChIInChI=1S/C18H17BrO7/c1-18(23)13(26-15(20)9-3-5-10(19)6-4-9)7-11-12(16(21)24-2)8-25-17(22)14(11)18/h3-6,8,11,13-14,23H,7H2,1-2H3/t11-,13+,14-,18+/m1/s1
InChIKeyKPTNBMOMKADXQS-KEIZMWOVSA-N
MW425.23 g/mol
LogP1.98
Rot. Bonds3

About methyl (4aS,6S,7R,7aS)-6-(4-bromobenzoyl)oxy-7-hydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (4aS,6S,7R,7aS)-6-(4-bromobenzoyl)oxy-7-hydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 143737750) has the molecular formula C18H17BrO7 and a molecular weight of 425.23 g/mol. Its IUPAC name is methyl (4aS,6S,7R,7aS)-6-(4-bromobenzoyl)oxy-7-hydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6S,7R,7aS)-6-(4-bromobenzoyl)oxy-7-hydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID143737750
Molecular FormulaC18H17BrO7
Molecular Weight425.23 g/mol
Exact Mass424.02
IUPAC Namemethyl (4aS,6S,7R,7aS)-6-(4-bromobenzoyl)oxy-7-hydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(=O)[C@H]2[C@@H]1C[C@H](OC(=O)c1ccc(Br)cc1)[C@]2(C)O
InChIInChI=1S/C18H17BrO7/c1-18(23)13(26-15(20)9-3-5-10(19)6-4-9)7-11-12(16(21)24-2)8-25-17(22)14(11)18/h3-6,8,11,13-14,23H,7H2,1-2H3/t11-,13+,14-,18+/m1/s1
InChIKeyKPTNBMOMKADXQS-KEIZMWOVSA-N
XLogP1.98
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.23
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (4aS,6S,7R,7aS)-6-(4-bromobenzoyl)oxy-7-hydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6S,7R,7aS)-6-(4-bromobenzoyl)oxy-7-hydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (4aS,6S,7R,7aS)-6-(4-bromobenzoyl)oxy-7-hydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 143737750) is methyl (4aS,6S,7R,7aS)-6-(4-bromobenzoyl)oxy-7-hydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (4aS,6S,7R,7aS)-6-(4-bromobenzoyl)oxy-7-hydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (4aS,6S,7R,7aS)-6-(4-bromobenzoyl)oxy-7-hydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(=O)[C@H]2[C@@H]1C[C@H](OC(=O)c1ccc(Br)cc1)[C@]2(C)O.
What is the InChIKey of methyl (4aS,6S,7R,7aS)-6-(4-bromobenzoyl)oxy-7-hydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is KPTNBMOMKADXQS-KEIZMWOVSA-N. The full InChI is InChI=1S/C18H17BrO7/c1-18(23)13(26-15(20)9-3-5-10(19)6-4-9)7-11-12(16(21)24-2)8-25-17(22)14(11)18/h3-6,8,11,13-14,23H,7H2,1-2H3/t11-,13+,14-,18+/m1/s1.
What are the key properties of methyl (4aS,6S,7R,7aS)-6-(4-bromobenzoyl)oxy-7-hydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (4aS,6S,7R,7aS)-6-(4-bromobenzoyl)oxy-7-hydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 425.23 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6S,7R,7aS)-6-(4-bromobenzoyl)oxy-7-hydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 143737750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).