methyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate

C19H26O12 — CID 88860639

IUPACmethyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
SMILESCOC(=O)[C@@]12O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1O2
InChIInChI=1S/C19H26O12/c1-8-14(16(29-12(5)23)13(27-10(3)21)7-26-9(2)20)30-19(18(24)25-6)17(31-19)15(8)28-11(4)22/h8,13-17H,7H2,1-6H3/t8-,13+,14+,15+,16+,17-,19+/m0/s1
InChIKeyRYANYHBQDXMAHT-VQSOUNKISA-N
MW446.41 g/mol
LogP-0.35
Rot. Bonds8

About methyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate

methyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate (PubChem CID 88860639) has the molecular formula C19H26O12 and a molecular weight of 446.41 g/mol. Its IUPAC name is methyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
PubChem CID88860639
Molecular FormulaC19H26O12
Molecular Weight446.41 g/mol
Exact Mass446.14
IUPAC Namemethyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
SMILESCOC(=O)[C@@]12O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1O2
InChIInChI=1S/C19H26O12/c1-8-14(16(29-12(5)23)13(27-10(3)21)7-26-9(2)20)30-19(18(24)25-6)17(31-19)15(8)28-11(4)22/h8,13-17H,7H2,1-6H3/t8-,13+,14+,15+,16+,17-,19+/m0/s1
InChIKeyRYANYHBQDXMAHT-VQSOUNKISA-N
XLogP-0.35
TPSA153.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.41
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate with MolForge

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Related Compounds

methyl (2R,4S,5R,6R)-4,5-diacetyloxy-2-methoxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 14104843
methyl (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate
CID 101206024
methyl (2S,4S,5R,6R)-4,5-diacetyloxy-2-(2-oxopropyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10414700
methyl (2S,4R,5R,6R)-5-acetamido-2-methoxy-4-methyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 23240052
methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate
CID 58153198
methyl (3R,4R,5S,6R)-5-acetamido-2,4-diacetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 155537325
methyl (2R,3R,4S)-4-acetamido-3-acetyloxy-2-[(2S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 71750559
methyl (2S,4R,5R)-5-acetamido-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 130335613
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 12897688
ethyl (2S,4S,5R,6R)-4,5-diacetyloxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 177464036
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10984949
methyl (2S,4S,5R,6R)-4-acetyloxy-5-(ethoxycarbonylamino)-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11800141

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate (CID 88860639) is methyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate is COC(=O)[C@@]12O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1O2.
What is the InChIKey of methyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate?
The InChIKey is RYANYHBQDXMAHT-VQSOUNKISA-N. The full InChI is InChI=1S/C19H26O12/c1-8-14(16(29-12(5)23)13(27-10(3)21)7-26-9(2)20)30-19(18(24)25-6)17(31-19)15(8)28-11(4)22/h8,13-17H,7H2,1-6H3/t8-,13+,14+,15+,16+,17-,19+/m0/s1.
What are the key properties of methyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate?
methyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate has a molecular weight of 446.41 g/mol, XLogP of -0.35, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate is sourced from PubChem (CID 88860639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).