[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylheptyl] acetate

C11H22O7 — CID 123766298

IUPAC[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylheptyl] acetate
SMILESCC(=O)OC[C@](C)(O)[C@@H](O)[C@](C)(O)[C@H](O)C(C)O
InChIInChI=1S/C11H22O7/c1-6(12)8(14)11(4,17)9(15)10(3,16)5-18-7(2)13/h6,8-9,12,14-17H,5H2,1-4H3/t6?,8-,9-,10+,11-/m1/s1
InChIKeyWESBIRKOJULFHE-XVVDWHTOSA-N
MW266.29 g/mol
LogP-1.85
Rot. Bonds6

About [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylheptyl] acetate

[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylheptyl] acetate (PubChem CID 123766298) has the molecular formula C11H22O7 and a molecular weight of 266.29 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylheptyl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylheptyl] acetate
PubChem CID123766298
Molecular FormulaC11H22O7
Molecular Weight266.29 g/mol
Exact Mass266.14
IUPAC Name[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylheptyl] acetate
SMILESCC(=O)OC[C@](C)(O)[C@@H](O)[C@](C)(O)[C@H](O)C(C)O
InChIInChI=1S/C11H22O7/c1-6(12)8(14)11(4,17)9(15)10(3,16)5-18-7(2)13/h6,8-9,12,14-17H,5H2,1-4H3/t6?,8-,9-,10+,11-/m1/s1
InChIKeyWESBIRKOJULFHE-XVVDWHTOSA-N
XLogP-1.85
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 5-1.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylheptyl] acetate?
The IUPAC name of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylheptyl] acetate (CID 123766298) is [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylheptyl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylheptyl] acetate?
The canonical SMILES for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylheptyl] acetate is CC(=O)OC[C@](C)(O)[C@@H](O)[C@](C)(O)[C@H](O)C(C)O.
What is the InChIKey of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylheptyl] acetate?
The InChIKey is WESBIRKOJULFHE-XVVDWHTOSA-N. The full InChI is InChI=1S/C11H22O7/c1-6(12)8(14)11(4,17)9(15)10(3,16)5-18-7(2)13/h6,8-9,12,14-17H,5H2,1-4H3/t6?,8-,9-,10+,11-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylheptyl] acetate?
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylheptyl] acetate has a molecular weight of 266.29 g/mol, XLogP of -1.85, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylheptyl] acetate is sourced from PubChem (CID 123766298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).