(2,3,4,5,6-pentahydroxycyclohexyl) acetate

C8H14O7 — CID 19814832

IUPAC(2,3,4,5,6-pentahydroxycyclohexyl) acetate
SMILESCC(=O)OC1C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C8H14O7/c1-2(9)15-8-6(13)4(11)3(10)5(12)7(8)14/h3-8,10-14H,1H3
InChIKeySJZIHMQRRBXIGV-UHFFFAOYSA-N
MW222.19 g/mol
LogP-3.26
Rot. Bonds1

About (2,3,4,5,6-pentahydroxycyclohexyl) acetate

(2,3,4,5,6-pentahydroxycyclohexyl) acetate (PubChem CID 19814832) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is (2,3,4,5,6-pentahydroxycyclohexyl) acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentahydroxycyclohexyl) acetate
PubChem CID19814832
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name(2,3,4,5,6-pentahydroxycyclohexyl) acetate
SMILESCC(=O)OC1C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C8H14O7/c1-2(9)15-8-6(13)4(11)3(10)5(12)7(8)14/h3-8,10-14H,1H3
InChIKeySJZIHMQRRBXIGV-UHFFFAOYSA-N
XLogP-3.26
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-3.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentahydroxycyclohexyl) acetate?
The IUPAC name of (2,3,4,5,6-pentahydroxycyclohexyl) acetate (CID 19814832) is (2,3,4,5,6-pentahydroxycyclohexyl) acetate.
What is the SMILES notation for (2,3,4,5,6-pentahydroxycyclohexyl) acetate?
The canonical SMILES for (2,3,4,5,6-pentahydroxycyclohexyl) acetate is CC(=O)OC1C(O)C(O)C(O)C(O)C1O.
What is the InChIKey of (2,3,4,5,6-pentahydroxycyclohexyl) acetate?
The InChIKey is SJZIHMQRRBXIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O7/c1-2(9)15-8-6(13)4(11)3(10)5(12)7(8)14/h3-8,10-14H,1H3.
What are the key properties of (2,3,4,5,6-pentahydroxycyclohexyl) acetate?
(2,3,4,5,6-pentahydroxycyclohexyl) acetate has a molecular weight of 222.19 g/mol, XLogP of -3.26, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentahydroxycyclohexyl) acetate is sourced from PubChem (CID 19814832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).