methyl 1-hydroxy-4'-(1-hydroxyethyl)-5'-oxospiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

C15H18O7 — CID 14807318

IUPACmethyl 1-hydroxy-4'-(1-hydroxyethyl)-5'-oxospiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
SMILESCOC(=O)C1COC(O)C2C1C=CC21C=C(C(C)O)C(=O)O1
InChIInChI=1S/C15H18O7/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/h3-5,7-8,10-11,14,16,19H,6H2,1-2H3
InChIKeyMWYGUUCBPMDIGE-UHFFFAOYSA-N
MW310.30 g/mol
LogP-0.47
Rot. Bonds2

About methyl 1-hydroxy-4'-(1-hydroxyethyl)-5'-oxospiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

methyl 1-hydroxy-4'-(1-hydroxyethyl)-5'-oxospiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (PubChem CID 14807318) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is methyl 1-hydroxy-4'-(1-hydroxyethyl)-5'-oxospiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-4'-(1-hydroxyethyl)-5'-oxospiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
PubChem CID14807318
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Namemethyl 1-hydroxy-4'-(1-hydroxyethyl)-5'-oxospiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
SMILESCOC(=O)C1COC(O)C2C1C=CC21C=C(C(C)O)C(=O)O1
InChIInChI=1S/C15H18O7/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/h3-5,7-8,10-11,14,16,19H,6H2,1-2H3
InChIKeyMWYGUUCBPMDIGE-UHFFFAOYSA-N
XLogP-0.47
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-hydroxy-4'-(1-hydroxyethyl)-5'-oxospiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?
The IUPAC name of methyl 1-hydroxy-4'-(1-hydroxyethyl)-5'-oxospiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (CID 14807318) is methyl 1-hydroxy-4'-(1-hydroxyethyl)-5'-oxospiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-4'-(1-hydroxyethyl)-5'-oxospiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?
The canonical SMILES for methyl 1-hydroxy-4'-(1-hydroxyethyl)-5'-oxospiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate is COC(=O)C1COC(O)C2C1C=CC21C=C(C(C)O)C(=O)O1.
What is the InChIKey of methyl 1-hydroxy-4'-(1-hydroxyethyl)-5'-oxospiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?
The InChIKey is MWYGUUCBPMDIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7/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/h3-5,7-8,10-11,14,16,19H,6H2,1-2H3.
What are the key properties of methyl 1-hydroxy-4'-(1-hydroxyethyl)-5'-oxospiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?
methyl 1-hydroxy-4'-(1-hydroxyethyl)-5'-oxospiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate has a molecular weight of 310.30 g/mol, XLogP of -0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroxy-4'-(1-hydroxyethyl)-5'-oxospiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate is sourced from PubChem (CID 14807318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).