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

C14H22O8 — CID 155462846

IUPAC[(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate
SMILESCOC1C(C)[C@@H](OC(C)=O)C(COC(C)=O)O[C@H]1OC(C)=O
InChIInChI=1S/C14H22O8/c1-7-12(20-9(3)16)11(6-19-8(2)15)22-14(13(7)18-5)21-10(4)17/h7,11-14H,6H2,1-5H3/t7?,11?,12-,13?,14-/m1/s1
InChIKeyXGJRBHUWMQSBJR-RCRFSODBSA-N
MW318.32 g/mol
LogP0.42
Rot. Bonds5

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

[(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate (PubChem CID 155462846) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is [(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate
PubChem CID155462846
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name[(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate
SMILESCOC1C(C)[C@@H](OC(C)=O)C(COC(C)=O)O[C@H]1OC(C)=O
InChIInChI=1S/C14H22O8/c1-7-12(20-9(3)16)11(6-19-8(2)15)22-14(13(7)18-5)21-10(4)17/h7,11-14H,6H2,1-5H3/t7?,11?,12-,13?,14-/m1/s1
InChIKeyXGJRBHUWMQSBJR-RCRFSODBSA-N
XLogP0.42
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate
CID 6427397
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158494723
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(2R,3R,4S,5S,6S)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]methyl acetate
CID 22214452
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate (CID 155462846) is [(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate is COC1C(C)[C@@H](OC(C)=O)C(COC(C)=O)O[C@H]1OC(C)=O.
What is the InChIKey of [(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate?
The InChIKey is XGJRBHUWMQSBJR-RCRFSODBSA-N. The full InChI is InChI=1S/C14H22O8/c1-7-12(20-9(3)16)11(6-19-8(2)15)22-14(13(7)18-5)21-10(4)17/h7,11-14H,6H2,1-5H3/t7?,11?,12-,13?,14-/m1/s1.
What are the key properties of [(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate?
[(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate has a molecular weight of 318.32 g/mol, XLogP of 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 155462846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).