CID 175942758

C16H22KO11 — CID 175942758

IUPAC—
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=O)OC(C)=O.[K]
InChIInChI=1S/C16H22O11.K/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19;/h6,13-16H,7H2,1-5H3;/t13-,14+,15+,16-;/m0./s1
InChIKeyDJYRKQBCUHGDMF-GBQFRTIMSA-N
MW429.44 g/mol
LogP-0.91
Rot. Bonds10

About CID 175942758

CID 175942758 (PubChem CID 175942758) has the molecular formula C16H22KO11 and a molecular weight of 429.44 g/mol.

Molecular Properties

Compound NameCID 175942758
PubChem CID175942758
Molecular FormulaC16H22KO11
Molecular Weight429.44 g/mol
Exact Mass429.08
IUPAC Name—
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=O)OC(C)=O.[K]
InChIInChI=1S/C16H22O11.K/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19;/h6,13-16H,7H2,1-5H3;/t13-,14+,15+,16-;/m0./s1
InChIKeyDJYRKQBCUHGDMF-GBQFRTIMSA-N
XLogP-0.91
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
CID 97050225
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate
CID 132966946
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxo-2-(2,2,2-trichloroethanimidoyl)oxyhexyl] acetate
CID 87625339
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-1-chloro-6-oxohexan-2-yl] acetate
CID 140545147
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
(2,3,4-triacetyloxy-6-oxohexyl) acetate
CID 559393
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
propan-1-ol;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-2-hydroxy-6-oxohexyl] acetate
CID 87759927
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780

Frequently Asked Questions

What is the IUPAC name of CID 175942758?
The IUPAC name of CID 175942758 (CID 175942758) is not available.
What is the SMILES notation for CID 175942758?
The canonical SMILES for CID 175942758 is CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=O)OC(C)=O.[K].
What is the InChIKey of CID 175942758?
The InChIKey is DJYRKQBCUHGDMF-GBQFRTIMSA-N. The full InChI is InChI=1S/C16H22O11.K/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19;/h6,13-16H,7H2,1-5H3;/t13-,14+,15+,16-;/m0./s1.
What are the key properties of CID 175942758?
CID 175942758 has a molecular weight of 429.44 g/mol, XLogP of -0.91, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175942758 is sourced from PubChem (CID 175942758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).