2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)acetonitrile;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

C14H19NO9 — CID 160786037

IUPAC2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)acetonitrile;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
SMILESN#CC(O)C1(O)C=CC=CC1.O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H9NO2.C6H10O7/c9-6-7(10)8(11)4-2-1-3-5-8;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7,10-11H,5H2;1-4,6-9,12H,(H,10,11)/t;1-,2-,3+,4-,6+/m.0/s1
InChIKeySBFIOXWXHVSPDN-HTJLRXQKSA-N
MW345.30 g/mol
LogP-3.01
Rot. Bonds2

About 2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)acetonitrile;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)acetonitrile;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid (PubChem CID 160786037) has the molecular formula C14H19NO9 and a molecular weight of 345.30 g/mol. Its IUPAC name is 2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)acetonitrile;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)acetonitrile;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
PubChem CID160786037
Molecular FormulaC14H19NO9
Molecular Weight345.30 g/mol
Exact Mass345.11
IUPAC Name2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)acetonitrile;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
SMILESN#CC(O)C1(O)C=CC=CC1.O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H9NO2.C6H10O7/c9-6-7(10)8(11)4-2-1-3-5-8;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7,10-11H,5H2;1-4,6-9,12H,(H,10,11)/t;1-,2-,3+,4-,6+/m.0/s1
InChIKeySBFIOXWXHVSPDN-HTJLRXQKSA-N
XLogP-3.01
TPSA191.70 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.30
LogP ≤ 5-3.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)acetonitrile;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?
The IUPAC name of 2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)acetonitrile;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid (CID 160786037) is 2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)acetonitrile;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)acetonitrile;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?
The canonical SMILES for 2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)acetonitrile;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid is N#CC(O)C1(O)C=CC=CC1.O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)acetonitrile;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?
The InChIKey is SBFIOXWXHVSPDN-HTJLRXQKSA-N. The full InChI is InChI=1S/C8H9NO2.C6H10O7/c9-6-7(10)8(11)4-2-1-3-5-8;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7,10-11H,5H2;1-4,6-9,12H,(H,10,11)/t;1-,2-,3+,4-,6+/m.0/s1.
What are the key properties of 2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)acetonitrile;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid?
2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)acetonitrile;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid has a molecular weight of 345.30 g/mol, XLogP of -3.01, 2 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(1-hydroxycyclohexa-2,4-dien-1-yl)acetonitrile;(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 160786037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).