[(2R,3R,6S,7S)-6-acetamido-3,5-diacetyloxy-7-ethyl-2,3,6,7-tetrahydrooxepin-2-yl]methyl acetate

C17H25NO8 — CID 155454380

IUPAC[(2R,3R,6S,7S)-6-acetamido-3,5-diacetyloxy-7-ethyl-2,3,6,7-tetrahydrooxepin-2-yl]methyl acetate
SMILESCC[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)C=C(OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C17H25NO8/c1-6-13-17(18-9(2)19)15(25-12(5)22)7-14(24-11(4)21)16(26-13)8-23-10(3)20/h7,13-14,16-17H,6,8H2,1-5H3,(H,18,19)/t13-,14+,16+,17-/m0/s1
InChIKeyVDIWKNIBKQTOOG-ABFRBSLYSA-N
MW371.39 g/mol
LogP0.61
Rot. Bonds6

About [(2R,3R,6S,7S)-6-acetamido-3,5-diacetyloxy-7-ethyl-2,3,6,7-tetrahydrooxepin-2-yl]methyl acetate

[(2R,3R,6S,7S)-6-acetamido-3,5-diacetyloxy-7-ethyl-2,3,6,7-tetrahydrooxepin-2-yl]methyl acetate (PubChem CID 155454380) has the molecular formula C17H25NO8 and a molecular weight of 371.39 g/mol. Its IUPAC name is [(2R,3R,6S,7S)-6-acetamido-3,5-diacetyloxy-7-ethyl-2,3,6,7-tetrahydrooxepin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,6S,7S)-6-acetamido-3,5-diacetyloxy-7-ethyl-2,3,6,7-tetrahydrooxepin-2-yl]methyl acetate
PubChem CID155454380
Molecular FormulaC17H25NO8
Molecular Weight371.39 g/mol
Exact Mass371.16
IUPAC Name[(2R,3R,6S,7S)-6-acetamido-3,5-diacetyloxy-7-ethyl-2,3,6,7-tetrahydrooxepin-2-yl]methyl acetate
SMILESCC[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)C=C(OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C17H25NO8/c1-6-13-17(18-9(2)19)15(25-12(5)22)7-14(24-11(4)21)16(26-13)8-23-10(3)20/h7,13-14,16-17H,6,8H2,1-5H3,(H,18,19)/t13-,14+,16+,17-/m0/s1
InChIKeyVDIWKNIBKQTOOG-ABFRBSLYSA-N
XLogP0.61
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,6S)-3,5-diacetyloxy-6-octoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 25170303
[(3S)-3-acetyloxy-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70846153
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11264656
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[3-acetyloxy-6-[4-[3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]phenyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 123617972
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
(5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl)methyl acetate
CID 74602640
[(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate
CID 10872097

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6S,7S)-6-acetamido-3,5-diacetyloxy-7-ethyl-2,3,6,7-tetrahydrooxepin-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,6S,7S)-6-acetamido-3,5-diacetyloxy-7-ethyl-2,3,6,7-tetrahydrooxepin-2-yl]methyl acetate (CID 155454380) is [(2R,3R,6S,7S)-6-acetamido-3,5-diacetyloxy-7-ethyl-2,3,6,7-tetrahydrooxepin-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,6S,7S)-6-acetamido-3,5-diacetyloxy-7-ethyl-2,3,6,7-tetrahydrooxepin-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,6S,7S)-6-acetamido-3,5-diacetyloxy-7-ethyl-2,3,6,7-tetrahydrooxepin-2-yl]methyl acetate is CC[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)C=C(OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3R,6S,7S)-6-acetamido-3,5-diacetyloxy-7-ethyl-2,3,6,7-tetrahydrooxepin-2-yl]methyl acetate?
The InChIKey is VDIWKNIBKQTOOG-ABFRBSLYSA-N. The full InChI is InChI=1S/C17H25NO8/c1-6-13-17(18-9(2)19)15(25-12(5)22)7-14(24-11(4)21)16(26-13)8-23-10(3)20/h7,13-14,16-17H,6,8H2,1-5H3,(H,18,19)/t13-,14+,16+,17-/m0/s1.
What are the key properties of [(2R,3R,6S,7S)-6-acetamido-3,5-diacetyloxy-7-ethyl-2,3,6,7-tetrahydrooxepin-2-yl]methyl acetate?
[(2R,3R,6S,7S)-6-acetamido-3,5-diacetyloxy-7-ethyl-2,3,6,7-tetrahydrooxepin-2-yl]methyl acetate has a molecular weight of 371.39 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6S,7S)-6-acetamido-3,5-diacetyloxy-7-ethyl-2,3,6,7-tetrahydrooxepin-2-yl]methyl acetate is sourced from PubChem (CID 155454380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).