cyclohexanamine;(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

C12H23NO7 — CID 174768614

IUPACcyclohexanamine;(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
SMILESNC1CCCCC1.O=C(O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H13N.C6H10O7/c7-6-4-2-1-3-5-6;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h6H,1-5,7H2;1-4,6-9,12H,(H,10,11)/t;1-,2-,3-,4-,6+/m.0/s1
InChIKeySZRGOLRHHQQDPR-BFIQUNSMSA-N
MW293.32 g/mol
LogP-1.85
Rot. Bonds1

About cyclohexanamine;(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

cyclohexanamine;(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid (PubChem CID 174768614) has the molecular formula C12H23NO7 and a molecular weight of 293.32 g/mol. Its IUPAC name is cyclohexanamine;(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Namecyclohexanamine;(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
PubChem CID174768614
Molecular FormulaC12H23NO7
Molecular Weight293.32 g/mol
Exact Mass293.15
IUPAC Namecyclohexanamine;(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
SMILESNC1CCCCC1.O=C(O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H13N.C6H10O7/c7-6-4-2-1-3-5-6;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h6H,1-5,7H2;1-4,6-9,12H,(H,10,11)/t;1-,2-,3-,4-,6+/m.0/s1
InChIKeySZRGOLRHHQQDPR-BFIQUNSMSA-N
XLogP-1.85
TPSA153.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.32
LogP ≤ 5-1.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?
The IUPAC name of cyclohexanamine;(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid (CID 174768614) is cyclohexanamine;(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid.
What is the SMILES notation for cyclohexanamine;(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?
The canonical SMILES for cyclohexanamine;(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid is NC1CCCCC1.O=C(O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of cyclohexanamine;(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?
The InChIKey is SZRGOLRHHQQDPR-BFIQUNSMSA-N. The full InChI is InChI=1S/C6H13N.C6H10O7/c7-6-4-2-1-3-5-6;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h6H,1-5,7H2;1-4,6-9,12H,(H,10,11)/t;1-,2-,3-,4-,6+/m.0/s1.
What are the key properties of cyclohexanamine;(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?
cyclohexanamine;(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of -1.85, 1 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 174768614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).