(7S)-7-(hydroxymethyl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

C10H14O4 — CID 56975823

IUPAC(7S)-7-(hydroxymethyl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESO=C(O)C1COCC2C1C=C[C@@H]2CO
InChIInChI=1S/C10H14O4/c11-3-6-1-2-7-8(6)4-14-5-9(7)10(12)13/h1-2,6-9,11H,3-5H2,(H,12,13)/t6-,7?,8?,9?/m1/s1
InChIKeyZURRQXCDJAAANR-LJSVPSOQSA-N
MW198.22 g/mol
LogP0.13
Rot. Bonds2

About (7S)-7-(hydroxymethyl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

(7S)-7-(hydroxymethyl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 56975823) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (7S)-7-(hydroxymethyl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-(hydroxymethyl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID56975823
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(7S)-7-(hydroxymethyl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESO=C(O)C1COCC2C1C=C[C@@H]2CO
InChIInChI=1S/C10H14O4/c11-3-6-1-2-7-8(6)4-14-5-9(7)10(12)13/h1-2,6-9,11H,3-5H2,(H,12,13)/t6-,7?,8?,9?/m1/s1
InChIKeyZURRQXCDJAAANR-LJSVPSOQSA-N
XLogP0.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (7S)-7-(hydroxymethyl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of (7S)-7-(hydroxymethyl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (CID 56975823) is (7S)-7-(hydroxymethyl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for (7S)-7-(hydroxymethyl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for (7S)-7-(hydroxymethyl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is O=C(O)C1COCC2C1C=C[C@@H]2CO.
What is the InChIKey of (7S)-7-(hydroxymethyl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is ZURRQXCDJAAANR-LJSVPSOQSA-N. The full InChI is InChI=1S/C10H14O4/c11-3-6-1-2-7-8(6)4-14-5-9(7)10(12)13/h1-2,6-9,11H,3-5H2,(H,12,13)/t6-,7?,8?,9?/m1/s1.
What are the key properties of (7S)-7-(hydroxymethyl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
(7S)-7-(hydroxymethyl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(hydroxymethyl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 56975823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).