[(1S,3S,4S,4aS,7aR)-3-(bromomethyl)-7a-hydroxy-1-methoxy-4a-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyran-4-yl] benzoate

C18H23BrO5 — CID 10620926

IUPAC[(1S,3S,4S,4aS,7aR)-3-(bromomethyl)-7a-hydroxy-1-methoxy-4a-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyran-4-yl] benzoate
SMILESCO[C@H]1O[C@H](CBr)[C@@H](OC(=O)c2ccccc2)[C@]2(C)CCC[C@]12O
InChIInChI=1S/C18H23BrO5/c1-17-9-6-10-18(17,21)16(22-2)23-13(11-19)14(17)24-15(20)12-7-4-3-5-8-12/h3-5,7-8,13-14,16,21H,6,9-11H2,1-2H3/t13-,14-,16+,17+,18+/m1/s1
InChIKeyARNPBPKSZQMHOA-SSGTUYFUSA-N
MW399.28 g/mol
LogP2.90
Rot. Bonds4

About [(1S,3S,4S,4aS,7aR)-3-(bromomethyl)-7a-hydroxy-1-methoxy-4a-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyran-4-yl] benzoate

[(1S,3S,4S,4aS,7aR)-3-(bromomethyl)-7a-hydroxy-1-methoxy-4a-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyran-4-yl] benzoate (PubChem CID 10620926) has the molecular formula C18H23BrO5 and a molecular weight of 399.28 g/mol. Its IUPAC name is [(1S,3S,4S,4aS,7aR)-3-(bromomethyl)-7a-hydroxy-1-methoxy-4a-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyran-4-yl] benzoate.

Molecular Properties

Compound Name[(1S,3S,4S,4aS,7aR)-3-(bromomethyl)-7a-hydroxy-1-methoxy-4a-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyran-4-yl] benzoate
PubChem CID10620926
Molecular FormulaC18H23BrO5
Molecular Weight399.28 g/mol
Exact Mass398.07
IUPAC Name[(1S,3S,4S,4aS,7aR)-3-(bromomethyl)-7a-hydroxy-1-methoxy-4a-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyran-4-yl] benzoate
SMILESCO[C@H]1O[C@H](CBr)[C@@H](OC(=O)c2ccccc2)[C@]2(C)CCC[C@]12O
InChIInChI=1S/C18H23BrO5/c1-17-9-6-10-18(17,21)16(22-2)23-13(11-19)14(17)24-15(20)12-7-4-3-5-8-12/h3-5,7-8,13-14,16,21H,6,9-11H2,1-2H3/t13-,14-,16+,17+,18+/m1/s1
InChIKeyARNPBPKSZQMHOA-SSGTUYFUSA-N
XLogP2.90
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,3S,4S,4aS,7aR)-3-(bromomethyl)-7a-hydroxy-1-methoxy-4a-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyran-4-yl] benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,4aS,7aR)-3-(bromomethyl)-7a-hydroxy-1-methoxy-4a-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyran-4-yl] benzoate?
The IUPAC name of [(1S,3S,4S,4aS,7aR)-3-(bromomethyl)-7a-hydroxy-1-methoxy-4a-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyran-4-yl] benzoate (CID 10620926) is [(1S,3S,4S,4aS,7aR)-3-(bromomethyl)-7a-hydroxy-1-methoxy-4a-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyran-4-yl] benzoate.
What is the SMILES notation for [(1S,3S,4S,4aS,7aR)-3-(bromomethyl)-7a-hydroxy-1-methoxy-4a-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyran-4-yl] benzoate?
The canonical SMILES for [(1S,3S,4S,4aS,7aR)-3-(bromomethyl)-7a-hydroxy-1-methoxy-4a-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyran-4-yl] benzoate is CO[C@H]1O[C@H](CBr)[C@@H](OC(=O)c2ccccc2)[C@]2(C)CCC[C@]12O.
What is the InChIKey of [(1S,3S,4S,4aS,7aR)-3-(bromomethyl)-7a-hydroxy-1-methoxy-4a-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyran-4-yl] benzoate?
The InChIKey is ARNPBPKSZQMHOA-SSGTUYFUSA-N. The full InChI is InChI=1S/C18H23BrO5/c1-17-9-6-10-18(17,21)16(22-2)23-13(11-19)14(17)24-15(20)12-7-4-3-5-8-12/h3-5,7-8,13-14,16,21H,6,9-11H2,1-2H3/t13-,14-,16+,17+,18+/m1/s1.
What are the key properties of [(1S,3S,4S,4aS,7aR)-3-(bromomethyl)-7a-hydroxy-1-methoxy-4a-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyran-4-yl] benzoate?
[(1S,3S,4S,4aS,7aR)-3-(bromomethyl)-7a-hydroxy-1-methoxy-4a-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyran-4-yl] benzoate has a molecular weight of 399.28 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,4aS,7aR)-3-(bromomethyl)-7a-hydroxy-1-methoxy-4a-methyl-1,3,4,5,6,7-hexahydrocyclopenta[c]pyran-4-yl] benzoate is sourced from PubChem (CID 10620926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).