(1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol

C7H12O5 — CID 76900348

IUPAC(1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
SMILESOCC1=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5-,6-,7+/m1/s1
InChIKeyPJPGMULJEYSZBS-GBNDHIKLSA-N
MW176.17 g/mol
LogP-2.64
Rot. Bonds1

About (1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol

(1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol (PubChem CID 76900348) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
PubChem CID76900348
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
SMILESOCC1=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5-,6-,7+/m1/s1
InChIKeyPJPGMULJEYSZBS-GBNDHIKLSA-N
XLogP-2.64
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-2.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S,4S)-3-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol
CID 134812744
(3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 143936283
(1S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 58960835
6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol
CID 14589119
5-tert-butyl-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 58051548
(1S,2S,3S,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 154572784
[(1R,2S,5R,6R)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate
CID 102366303
(1S,2S,3R)-6-amino-4-[hydroxy(tritio)methyl]cyclohex-4-ene-1,2,3-triol
CID 100962703
(1S,2S,3R)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 166679986
[(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate
CID 102366300
(1R,2S,3R,4S)-5-bromocyclohex-5-ene-1,2,3,4-tetrol
CID 15318263
6-(benzylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 13075986

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol?
The IUPAC name of (1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol (CID 76900348) is (1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol?
The canonical SMILES for (1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol is OCC1=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol?
The InChIKey is PJPGMULJEYSZBS-GBNDHIKLSA-N. The full InChI is InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5-,6-,7+/m1/s1.
What are the key properties of (1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol?
(1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol has a molecular weight of 176.17 g/mol, XLogP of -2.64, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol is sourced from PubChem (CID 76900348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).