(1R,3S,4S,5R)-3-ethenyl-1,4,5-trihydroxycyclohexane-1-carboxylic acid

C9H14O5 — CID 70020564

IUPAC(1R,3S,4S,5R)-3-ethenyl-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14O5/c1-2-5-3-9(14,8(12)13)4-6(10)7(5)11/h2,5-7,10-11,14H,1,3-4H2,(H,12,13)/t5-,6-,7+,9-/m1/s1
InChIKeyCPIOGBLNKLTGLL-JAGXHNFQSA-N
MW202.21 g/mol
LogP-0.88
Rot. Bonds2

About (1R,3S,4S,5R)-3-ethenyl-1,4,5-trihydroxycyclohexane-1-carboxylic acid

(1R,3S,4S,5R)-3-ethenyl-1,4,5-trihydroxycyclohexane-1-carboxylic acid (PubChem CID 70020564) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (1R,3S,4S,5R)-3-ethenyl-1,4,5-trihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4S,5R)-3-ethenyl-1,4,5-trihydroxycyclohexane-1-carboxylic acid
PubChem CID70020564
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(1R,3S,4S,5R)-3-ethenyl-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14O5/c1-2-5-3-9(14,8(12)13)4-6(10)7(5)11/h2,5-7,10-11,14H,1,3-4H2,(H,12,13)/t5-,6-,7+,9-/m1/s1
InChIKeyCPIOGBLNKLTGLL-JAGXHNFQSA-N
XLogP-0.88
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
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 (1R,3S,4S,5R)-3-ethenyl-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3S,4S,5R)-3-ethenyl-1,4,5-trihydroxycyclohexane-1-carboxylic acid (CID 70020564) is (1R,3S,4S,5R)-3-ethenyl-1,4,5-trihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3S,4S,5R)-3-ethenyl-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3S,4S,5R)-3-ethenyl-1,4,5-trihydroxycyclohexane-1-carboxylic acid is C=C[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,3S,4S,5R)-3-ethenyl-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
The InChIKey is CPIOGBLNKLTGLL-JAGXHNFQSA-N. The full InChI is InChI=1S/C9H14O5/c1-2-5-3-9(14,8(12)13)4-6(10)7(5)11/h2,5-7,10-11,14H,1,3-4H2,(H,12,13)/t5-,6-,7+,9-/m1/s1.
What are the key properties of (1R,3S,4S,5R)-3-ethenyl-1,4,5-trihydroxycyclohexane-1-carboxylic acid?
(1R,3S,4S,5R)-3-ethenyl-1,4,5-trihydroxycyclohexane-1-carboxylic acid has a molecular weight of 202.21 g/mol, XLogP of -0.88, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,5R)-3-ethenyl-1,4,5-trihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 70020564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).