[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate

C14H22O7 — CID 71155336

IUPAC[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](C)C(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H22O7/c1-7-8(2)19-12(6-18-9(3)15)14(21-11(5)17)13(7)20-10(4)16/h7-8,12-14H,6H2,1-5H3/t7?,8-,12?,13+,14+/m0/s1
InChIKeyZEESUMVUTRKGDY-HYGWVAMZSA-N
MW302.32 g/mol
LogP0.84
Rot. Bonds4

About [(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate

[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate (PubChem CID 71155336) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is [(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
PubChem CID71155336
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](C)C(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H22O7/c1-7-8(2)19-12(6-18-9(3)15)14(21-11(5)17)13(7)20-10(4)16/h7-8,12-14H,6H2,1-5H3/t7?,8-,12?,13+,14+/m0/s1
InChIKeyZEESUMVUTRKGDY-HYGWVAMZSA-N
XLogP0.84
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 118473583
[(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate
CID 121245910
[(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate
CID 134350670
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
CID 91464161

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate (CID 71155336) is [(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](C)C(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate?
The InChIKey is ZEESUMVUTRKGDY-HYGWVAMZSA-N. The full InChI is InChI=1S/C14H22O7/c1-7-8(2)19-12(6-18-9(3)15)14(21-11(5)17)13(7)20-10(4)16/h7-8,12-14H,6H2,1-5H3/t7?,8-,12?,13+,14+/m0/s1.
What are the key properties of [(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate?
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate has a molecular weight of 302.32 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 71155336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).