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

C12H24O7 — CID 123960321

IUPAC[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,3,4-trimethylheptyl] acetate
SMILESCC(=O)OC[C@](C)(O)[C@@](C)(O)[C@](C)(O)[C@H](O)C(C)O
InChIInChI=1S/C12H24O7/c1-7(13)9(15)11(4,17)12(5,18)10(3,16)6-19-8(2)14/h7,9,13,15-18H,6H2,1-5H3/t7?,9-,10+,11-,12-/m1/s1
InChIKeyXJZFMVQYGSWSCB-DDRLPIAMSA-N
MW280.32 g/mol
LogP-1.46
Rot. Bonds6

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

[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,3,4-trimethylheptyl] acetate (PubChem CID 123960321) has the molecular formula C12H24O7 and a molecular weight of 280.32 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,3,4-trimethylheptyl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,3,4-trimethylheptyl] acetate
PubChem CID123960321
Molecular FormulaC12H24O7
Molecular Weight280.32 g/mol
Exact Mass280.15
IUPAC Name[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,3,4-trimethylheptyl] acetate
SMILESCC(=O)OC[C@](C)(O)[C@@](C)(O)[C@](C)(O)[C@H](O)C(C)O
InChIInChI=1S/C12H24O7/c1-7(13)9(15)11(4,17)12(5,18)10(3,16)6-19-8(2)14/h7,9,13,15-18H,6H2,1-5H3/t7?,9-,10+,11-,12-/m1/s1
InChIKeyXJZFMVQYGSWSCB-DDRLPIAMSA-N
XLogP-1.46
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-1.46
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-2,3,4-trimethylheptyl] acetate?
The IUPAC name of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,3,4-trimethylheptyl] acetate (CID 123960321) is [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,3,4-trimethylheptyl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,3,4-trimethylheptyl] acetate?
The canonical SMILES for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,3,4-trimethylheptyl] acetate is CC(=O)OC[C@](C)(O)[C@@](C)(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-2,3,4-trimethylheptyl] acetate?
The InChIKey is XJZFMVQYGSWSCB-DDRLPIAMSA-N. The full InChI is InChI=1S/C12H24O7/c1-7(13)9(15)11(4,17)12(5,18)10(3,16)6-19-8(2)14/h7,9,13,15-18H,6H2,1-5H3/t7?,9-,10+,11-,12-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,3,4-trimethylheptyl] acetate?
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,3,4-trimethylheptyl] acetate has a molecular weight of 280.32 g/mol, XLogP of -1.46, 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-2,3,4-trimethylheptyl] acetate is sourced from PubChem (CID 123960321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).