methyl (1R,4aR,7aR)-1,7a-dihydroxy-7-(hydroxymethyl)-4a,5-dihydro-1H-cyclopenta[c]pyran-4-carboxylate

C11H14O6 — CID 16655217

IUPACmethyl (1R,4aR,7aR)-1,7a-dihydroxy-7-(hydroxymethyl)-4a,5-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O)[C@]2(O)C(CO)=CC[C@H]12
InChIInChI=1S/C11H14O6/c1-16-9(13)7-5-17-10(14)11(15)6(4-12)2-3-8(7)11/h2,5,8,10,12,14-15H,3-4H2,1H3/t8-,10-,11+/m1/s1
InChIKeyCOOBCXFBMBAPFW-IEBDPFPHSA-N
MW242.23 g/mol
LogP-0.94
Rot. Bonds2

About methyl (1R,4aR,7aR)-1,7a-dihydroxy-7-(hydroxymethyl)-4a,5-dihydro-1H-cyclopenta[c]pyran-4-carboxylate

methyl (1R,4aR,7aR)-1,7a-dihydroxy-7-(hydroxymethyl)-4a,5-dihydro-1H-cyclopenta[c]pyran-4-carboxylate (PubChem CID 16655217) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is methyl (1R,4aR,7aR)-1,7a-dihydroxy-7-(hydroxymethyl)-4a,5-dihydro-1H-cyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,7aR)-1,7a-dihydroxy-7-(hydroxymethyl)-4a,5-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
PubChem CID16655217
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namemethyl (1R,4aR,7aR)-1,7a-dihydroxy-7-(hydroxymethyl)-4a,5-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O)[C@]2(O)C(CO)=CC[C@H]12
InChIInChI=1S/C11H14O6/c1-16-9(13)7-5-17-10(14)11(15)6(4-12)2-3-8(7)11/h2,5,8,10,12,14-15H,3-4H2,1H3/t8-,10-,11+/m1/s1
InChIKeyCOOBCXFBMBAPFW-IEBDPFPHSA-N
XLogP-0.94
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (1R,4aR,7aR)-1,7a-dihydroxy-7-(hydroxymethyl)-4a,5-dihydro-1H-cyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1R,4aR,7aR)-1,7a-dihydroxy-7-(hydroxymethyl)-4a,5-dihydro-1H-cyclopenta[c]pyran-4-carboxylate (CID 16655217) is methyl (1R,4aR,7aR)-1,7a-dihydroxy-7-(hydroxymethyl)-4a,5-dihydro-1H-cyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1R,4aR,7aR)-1,7a-dihydroxy-7-(hydroxymethyl)-4a,5-dihydro-1H-cyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1R,4aR,7aR)-1,7a-dihydroxy-7-(hydroxymethyl)-4a,5-dihydro-1H-cyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](O)[C@]2(O)C(CO)=CC[C@H]12.
What is the InChIKey of methyl (1R,4aR,7aR)-1,7a-dihydroxy-7-(hydroxymethyl)-4a,5-dihydro-1H-cyclopenta[c]pyran-4-carboxylate?
The InChIKey is COOBCXFBMBAPFW-IEBDPFPHSA-N. The full InChI is InChI=1S/C11H14O6/c1-16-9(13)7-5-17-10(14)11(15)6(4-12)2-3-8(7)11/h2,5,8,10,12,14-15H,3-4H2,1H3/t8-,10-,11+/m1/s1.
What are the key properties of methyl (1R,4aR,7aR)-1,7a-dihydroxy-7-(hydroxymethyl)-4a,5-dihydro-1H-cyclopenta[c]pyran-4-carboxylate?
methyl (1R,4aR,7aR)-1,7a-dihydroxy-7-(hydroxymethyl)-4a,5-dihydro-1H-cyclopenta[c]pyran-4-carboxylate has a molecular weight of 242.23 g/mol, XLogP of -0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,7aR)-1,7a-dihydroxy-7-(hydroxymethyl)-4a,5-dihydro-1H-cyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 16655217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).