methyl (3aS,4S,5R,6S,6aS)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate

C15H24O7 — CID 11638262

IUPACmethyl (3aS,4S,5R,6S,6aS)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate
SMILESCOC(=O)C[C@@H]1[C@@H](O)[C@@](C)(C(=O)OC)[C@@]2(C)COC(OC)[C@@H]12
InChIInChI=1S/C15H24O7/c1-14-7-22-12(20-4)10(14)8(6-9(16)19-3)11(17)15(14,2)13(18)21-5/h8,10-12,17H,6-7H2,1-5H3/t8-,10+,11+,12?,14-,15-/m0/s1
InChIKeyIONLKKWMFPFSEP-UNUXZRQVSA-N
MW316.35 g/mol
LogP0.34
Rot. Bonds4

About methyl (3aS,4S,5R,6S,6aS)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate

methyl (3aS,4S,5R,6S,6aS)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate (PubChem CID 11638262) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl (3aS,4S,5R,6S,6aS)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,5R,6S,6aS)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate
PubChem CID11638262
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Namemethyl (3aS,4S,5R,6S,6aS)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate
SMILESCOC(=O)C[C@@H]1[C@@H](O)[C@@](C)(C(=O)OC)[C@@]2(C)COC(OC)[C@@H]12
InChIInChI=1S/C15H24O7/c1-14-7-22-12(20-4)10(14)8(6-9(16)19-3)11(17)15(14,2)13(18)21-5/h8,10-12,17H,6-7H2,1-5H3/t8-,10+,11+,12?,14-,15-/m0/s1
InChIKeyIONLKKWMFPFSEP-UNUXZRQVSA-N
XLogP0.34
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3aS,4S,5R,6S,6aS)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,5R,6S,6aS)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate?
The IUPAC name of methyl (3aS,4S,5R,6S,6aS)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate (CID 11638262) is methyl (3aS,4S,5R,6S,6aS)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate.
What is the SMILES notation for methyl (3aS,4S,5R,6S,6aS)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate?
The canonical SMILES for methyl (3aS,4S,5R,6S,6aS)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate is COC(=O)C[C@@H]1[C@@H](O)[C@@](C)(C(=O)OC)[C@@]2(C)COC(OC)[C@@H]12.
What is the InChIKey of methyl (3aS,4S,5R,6S,6aS)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate?
The InChIKey is IONLKKWMFPFSEP-UNUXZRQVSA-N. The full InChI is InChI=1S/C15H24O7/c1-14-7-22-12(20-4)10(14)8(6-9(16)19-3)11(17)15(14,2)13(18)21-5/h8,10-12,17H,6-7H2,1-5H3/t8-,10+,11+,12?,14-,15-/m0/s1.
What are the key properties of methyl (3aS,4S,5R,6S,6aS)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate?
methyl (3aS,4S,5R,6S,6aS)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,5R,6S,6aS)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate is sourced from PubChem (CID 11638262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).