(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid

C8H12O5 — CID 15730597

IUPAC(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](CO)C1
InChIInChI=1S/C8H12O5/c9-3-5-1-4(8(12)13)2-6(10)7(5)11/h2,5-7,9-11H,1,3H2,(H,12,13)/t5-,6+,7-/m0/s1
InChIKeyLRIRCSINNAOVPI-XVMARJQXSA-N
MW188.18 g/mol
LogP-1.27
Rot. Bonds2

About (3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid

(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid (PubChem CID 15730597) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid
PubChem CID15730597
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](CO)C1
InChIInChI=1S/C8H12O5/c9-3-5-1-4(8(12)13)2-6(10)7(5)11/h2,5-7,9-11H,1,3H2,(H,12,13)/t5-,6+,7-/m0/s1
InChIKeyLRIRCSINNAOVPI-XVMARJQXSA-N
XLogP-1.27
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[bis(2-hydroxyethyl)amino]ethanol;3,4,5-trihydroxycyclohexene-1-carboxylic acid
CID 173189195
(3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylic acid
CID 68821914
3,4-dihydroxy-5-sulfooxycyclohexene-1-carboxylic acid
CID 131836363
3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid
CID 59477067
(3R,4R,5R)-3,4-dihydroxy-5-phenylmethoxycyclohexene-1-carboxylic acid
CID 127050296
(3R,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid
CID 59869332
(3S)-3-chlorocyclobutene-1-carboxylic acid
CID 134533701
(4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one
CID 89030305
3-hydroxy-5-[(4-hydroxy-2,5,6,6-tetramethyloxan-3-yl)methoxymethyl]-4-methylcyclohexene-1-carboxylic acid
CID 58774205
ethyl (3R,4S,5R)-3,4,5-trihydroxy(113C)cyclohexene-1-carboxylate
CID 10632002
ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
CID 101471036
4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
CID 1095

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid (CID 15730597) is (3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid is O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](CO)C1.
What is the InChIKey of (3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid?
The InChIKey is LRIRCSINNAOVPI-XVMARJQXSA-N. The full InChI is InChI=1S/C8H12O5/c9-3-5-1-4(8(12)13)2-6(10)7(5)11/h2,5-7,9-11H,1,3H2,(H,12,13)/t5-,6+,7-/m0/s1.
What are the key properties of (3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid?
(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid has a molecular weight of 188.18 g/mol, XLogP of -1.27, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 15730597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).