(4S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

C10H14O5 — CID 71355980

IUPAC(4S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESO=C(O)[C@@H]1COC[C@@H]2C(CO)=C[C@H](O)[C@@H]21
InChIInChI=1S/C10H14O5/c11-2-5-1-8(12)9-6(5)3-15-4-7(9)10(13)14/h1,6-9,11-12H,2-4H2,(H,13,14)/t6-,7-,8+,9+/m1/s1
InChIKeyDIIADJQOLFWUFJ-HXFLIBJXSA-N
MW214.22 g/mol
LogP-0.76
Rot. Bonds2

About (4S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

(4S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 71355980) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (4S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name(4S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID71355980
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(4S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESO=C(O)[C@@H]1COC[C@@H]2C(CO)=C[C@H](O)[C@@H]21
InChIInChI=1S/C10H14O5/c11-2-5-1-8(12)9-6(5)3-15-4-7(9)10(13)14/h1,6-9,11-12H,2-4H2,(H,13,14)/t6-,7-,8+,9+/m1/s1
InChIKeyDIIADJQOLFWUFJ-HXFLIBJXSA-N
XLogP-0.76
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (4S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of (4S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (CID 71355980) is (4S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for (4S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for (4S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is O=C(O)[C@@H]1COC[C@@H]2C(CO)=C[C@H](O)[C@@H]21.
What is the InChIKey of (4S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is DIIADJQOLFWUFJ-HXFLIBJXSA-N. The full InChI is InChI=1S/C10H14O5/c11-2-5-1-8(12)9-6(5)3-15-4-7(9)10(13)14/h1,6-9,11-12H,2-4H2,(H,13,14)/t6-,7-,8+,9+/m1/s1.
What are the key properties of (4S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
(4S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 214.22 g/mol, XLogP of -0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 71355980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).