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

C10H14O4 — CID 57238327

IUPAC(7S)-1-hydroxy-7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCC1C=CC2C(C(=O)O)COC(O)C12
InChIInChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h2-3,5-8,10,13H,4H2,1H3,(H,11,12)
InChIKeyJCSQEVLEPBYOOI-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.47
Rot. Bonds1

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

(7S)-1-hydroxy-7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 57238327) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (7S)-1-hydroxy-7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name(7S)-1-hydroxy-7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID57238327
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(7S)-1-hydroxy-7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESCC1C=CC2C(C(=O)O)COC(O)C12
InChIInChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h2-3,5-8,10,13H,4H2,1H3,(H,11,12)
InChIKeyJCSQEVLEPBYOOI-UHFFFAOYSA-N
XLogP0.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S,4aS,7aR)-1-(1-ethoxyethoxy)-7-(fluoromethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 18397316
(1R,4R,4aS,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 5316806
(1R,4S,4aR,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 636587
(1R,4R,4aS,7aS)-1-hydroxy-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 5316805
(1R,4S,4aS,7aS)-4,7-bis(hydroxymethyl)-1-methoxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 5316808
methyl (1R,4R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate
CID 11379130
7-Methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 19379150
1-Hydroxy-7-(hydroxymethyl)-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 53670079
1-oxo-4,4a,7,7a-tetrahydro-3H-cyclopenta[c]pyran-4-carboxylic acid
CID 53738824
1-Hydroxy-7-methyl-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 54207399
1,3,4,4a,7,7a-Hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 54546765
(7S)-7-(hydroxymethyl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 56975823

Frequently Asked Questions

What is the IUPAC name of (7S)-1-hydroxy-7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of (7S)-1-hydroxy-7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (CID 57238327) is (7S)-1-hydroxy-7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for (7S)-1-hydroxy-7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for (7S)-1-hydroxy-7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is CC1C=CC2C(C(=O)O)COC(O)C12.
What is the InChIKey of (7S)-1-hydroxy-7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is JCSQEVLEPBYOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h2-3,5-8,10,13H,4H2,1H3,(H,11,12).
What are the key properties of (7S)-1-hydroxy-7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid?
(7S)-1-hydroxy-7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1-hydroxy-7-methyl-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 57238327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).