(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate

C7H11O4- — CID 21145100

IUPAC(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate
SMILESO=C([O-])[C@H]1CC[C@H](O)[C@H](O)C1
InChIInChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/p-1/t4-,5-,6+/m0/s1
InChIKeyPTPROPUVXIZJPL-HCWXCVPCSA-M
MW159.16 g/mol
LogP-1.74
Rot. Bonds1

About (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate

(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate (PubChem CID 21145100) has the molecular formula C7H11O4- and a molecular weight of 159.16 g/mol. Its IUPAC name is (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate
PubChem CID21145100
Molecular FormulaC7H11O4-
Molecular Weight159.16 g/mol
Exact Mass159.07
IUPAC Name(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate
SMILESO=C([O-])[C@H]1CC[C@H](O)[C@H](O)C1
InChIInChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/p-1/t4-,5-,6+/m0/s1
InChIKeyPTPROPUVXIZJPL-HCWXCVPCSA-M
XLogP-1.74
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.16
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate?
The IUPAC name of (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate (CID 21145100) is (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate.
What is the SMILES notation for (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate?
The canonical SMILES for (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate is O=C([O-])[C@H]1CC[C@H](O)[C@H](O)C1.
What is the InChIKey of (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate?
The InChIKey is PTPROPUVXIZJPL-HCWXCVPCSA-M. The full InChI is InChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/p-1/t4-,5-,6+/m0/s1.
What are the key properties of (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate?
(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate has a molecular weight of 159.16 g/mol, XLogP of -1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 21145100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).