[(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate

C9H18O5 — CID 5287445

IUPAC[(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate
SMILESCC[C@H](OC(C)=O)[C@@](C)(O)CC(O)O
InChIInChI=1S/C9H18O5/c1-4-7(14-6(2)10)9(3,13)5-8(11)12/h7-8,11-13H,4-5H2,1-3H3/t7-,9-/m0/s1
InChIKeyPJBAVXADKFTTMR-CBAPKCEASA-N
MW206.24 g/mol
LogP-0.22
Rot. Bonds5

About [(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate

[(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate (PubChem CID 5287445) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is [(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate
PubChem CID5287445
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name[(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate
SMILESCC[C@H](OC(C)=O)[C@@](C)(O)CC(O)O
InChIInChI=1S/C9H18O5/c1-4-7(14-6(2)10)9(3,13)5-8(11)12/h7-8,11-13H,4-5H2,1-3H3/t7-,9-/m0/s1
InChIKeyPJBAVXADKFTTMR-CBAPKCEASA-N
XLogP-0.22
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate
CID 21451125
(2-hydroxy-2-methylhexan-3-yl) acetate
CID 140977252
1,1,1,2,2-pentafluoropentan-3-yl acetate
CID 154326138
1-hydroxypropyl acetate
CID 21275092
2-acetyloxy-1,1-difluorobutane-1-sulfonic acid
CID 129070755
3,3-dimethylpentan-2-yl acetate
CID 55253134
(4-methyl-4-phenylhexan-3-yl) acetate
CID 175239854
1-silylpropyl acetate
CID 173180610
1,1,1-trihydroxypropan-2-yl acetate
CID 141411678
5,5-dihydroxy-3,3-dimethylpentan-2-one
CID 22951477
5-hydroxyheptan-2-yl acetate
CID 22892695
[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate
CID 134934783

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate?
The IUPAC name of [(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate (CID 5287445) is [(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate?
The canonical SMILES for [(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate is CC[C@H](OC(C)=O)[C@@](C)(O)CC(O)O.
What is the InChIKey of [(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate?
The InChIKey is PJBAVXADKFTTMR-CBAPKCEASA-N. The full InChI is InChI=1S/C9H18O5/c1-4-7(14-6(2)10)9(3,13)5-8(11)12/h7-8,11-13H,4-5H2,1-3H3/t7-,9-/m0/s1.
What are the key properties of [(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate?
[(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate has a molecular weight of 206.24 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate is sourced from PubChem (CID 5287445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).