methyl (1S,4aS,7R,7aS)-1-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

C15H16O7 — CID 162921237

IUPACmethyl (1S,4aS,7R,7aS)-1-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
SMILESCOC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1
InChIInChI=1S/C15H16O7/c1-7(16)9-5-15(22-13(9)18)4-3-8-10(12(17)20-2)6-21-14(19)11(8)15/h3-8,11,14,16,19H,1-2H3/t7-,8+,11+,14-,15+/m0/s1
InChIKeyOUOSHWYSMWEYBM-IUMKYAOKSA-N
MW308.29 g/mol
LogP-0.20
Rot. Bonds2

About methyl (1S,4aS,7R,7aS)-1-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

methyl (1S,4aS,7R,7aS)-1-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (PubChem CID 162921237) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is methyl (1S,4aS,7R,7aS)-1-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,7R,7aS)-1-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
PubChem CID162921237
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Namemethyl (1S,4aS,7R,7aS)-1-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
SMILESCOC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1
InChIInChI=1S/C15H16O7/c1-7(16)9-5-15(22-13(9)18)4-3-8-10(12(17)20-2)6-21-14(19)11(8)15/h3-8,11,14,16,19H,1-2H3/t7-,8+,11+,14-,15+/m0/s1
InChIKeyOUOSHWYSMWEYBM-IUMKYAOKSA-N
XLogP-0.20
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,4aS,7R,7aS)-1-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,7R,7aS)-1-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?
The IUPAC name of methyl (1S,4aS,7R,7aS)-1-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (CID 162921237) is methyl (1S,4aS,7R,7aS)-1-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate.
What is the SMILES notation for methyl (1S,4aS,7R,7aS)-1-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?
The canonical SMILES for methyl (1S,4aS,7R,7aS)-1-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate is COC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1.
What is the InChIKey of methyl (1S,4aS,7R,7aS)-1-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?
The InChIKey is OUOSHWYSMWEYBM-IUMKYAOKSA-N. The full InChI is InChI=1S/C15H16O7/c1-7(16)9-5-15(22-13(9)18)4-3-8-10(12(17)20-2)6-21-14(19)11(8)15/h3-8,11,14,16,19H,1-2H3/t7-,8+,11+,14-,15+/m0/s1.
What are the key properties of methyl (1S,4aS,7R,7aS)-1-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?
methyl (1S,4aS,7R,7aS)-1-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate has a molecular weight of 308.29 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,7R,7aS)-1-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate is sourced from PubChem (CID 162921237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).