[(2S,3S,4S,5R,6R)-5,6,7-triacetyloxy-3,4-dimethyloxepan-2-yl]methyl acetate

C17H26O9 — CID 58940450

IUPAC[(2S,3S,4S,5R,6R)-5,6,7-triacetyloxy-3,4-dimethyloxepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C17H26O9/c1-8-9(2)15(23-11(4)19)16(24-12(5)20)17(25-13(6)21)26-14(8)7-22-10(3)18/h8-9,14-17H,7H2,1-6H3/t8-,9-,14+,15+,16+,17?/m0/s1
InChIKeyMJWIURRHTITLLH-LSDZAPRFSA-N
MW374.39 g/mol
LogP0.97
Rot. Bonds5

About [(2S,3S,4S,5R,6R)-5,6,7-triacetyloxy-3,4-dimethyloxepan-2-yl]methyl acetate

[(2S,3S,4S,5R,6R)-5,6,7-triacetyloxy-3,4-dimethyloxepan-2-yl]methyl acetate (PubChem CID 58940450) has the molecular formula C17H26O9 and a molecular weight of 374.39 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-5,6,7-triacetyloxy-3,4-dimethyloxepan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-5,6,7-triacetyloxy-3,4-dimethyloxepan-2-yl]methyl acetate
PubChem CID58940450
Molecular FormulaC17H26O9
Molecular Weight374.39 g/mol
Exact Mass374.16
IUPAC Name[(2S,3S,4S,5R,6R)-5,6,7-triacetyloxy-3,4-dimethyloxepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C17H26O9/c1-8-9(2)15(23-11(4)19)16(24-12(5)20)17(25-13(6)21)26-14(8)7-22-10(3)18/h8-9,14-17H,7H2,1-6H3/t8-,9-,14+,15+,16+,17?/m0/s1
InChIKeyMJWIURRHTITLLH-LSDZAPRFSA-N
XLogP0.97
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyloxan-4-yl] acetate
CID 117714136
[(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate
CID 11732809
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3-methyl-1,2,4-trioxolan-3-yl)methyl]oxan-2-yl]methyl acetate
CID 11761308
(2,3-diacetyloxy-7,7-dimethyl-3,4,4a,5,9,9a-hexahydro-2H-pyrano[2,3-e][1,3]dioxepin-4-yl) acetate
CID 314532
[(3S,4S,5S,6S)-4,7-diacetyloxy-5-methoxy-6-methyloxepan-3-yl] acetate
CID 91748406
3-Desoxy-3-acetoxymethyl-1,7-diacetyl-2,5:4,6-dimethylene-d-glycero-d-mannitol
CID 538646
[2,3,5-Triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]methyl acetate
CID 557132
[(2R,3R,4S,5S,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]methyl acetate
CID 101621297
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-ethylhexoxy)oxan-2-yl]methyl acetate
CID 11762295
[(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-propan-2-yloxan-4-yl] acetate
CID 44544431
(6-Ethyl-2-methoxy-4,5-dimethyloxan-3-yl) acetate
CID 57921055
[(3R,4R,5R,6R)-2-acetyloxy-6-ethyl-4-(2-methoxyethoxy)-5-methyloxan-3-yl] acetate
CID 58062028

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-5,6,7-triacetyloxy-3,4-dimethyloxepan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S,5R,6R)-5,6,7-triacetyloxy-3,4-dimethyloxepan-2-yl]methyl acetate (CID 58940450) is [(2S,3S,4S,5R,6R)-5,6,7-triacetyloxy-3,4-dimethyloxepan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-5,6,7-triacetyloxy-3,4-dimethyloxepan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-5,6,7-triacetyloxy-3,4-dimethyloxepan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2S,3S,4S,5R,6R)-5,6,7-triacetyloxy-3,4-dimethyloxepan-2-yl]methyl acetate?
The InChIKey is MJWIURRHTITLLH-LSDZAPRFSA-N. The full InChI is InChI=1S/C17H26O9/c1-8-9(2)15(23-11(4)19)16(24-12(5)20)17(25-13(6)21)26-14(8)7-22-10(3)18/h8-9,14-17H,7H2,1-6H3/t8-,9-,14+,15+,16+,17?/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-5,6,7-triacetyloxy-3,4-dimethyloxepan-2-yl]methyl acetate?
[(2S,3S,4S,5R,6R)-5,6,7-triacetyloxy-3,4-dimethyloxepan-2-yl]methyl acetate has a molecular weight of 374.39 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-5,6,7-triacetyloxy-3,4-dimethyloxepan-2-yl]methyl acetate is sourced from PubChem (CID 58940450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).