[(1R,2R,5S,9R,10S,11S)-9,10,11-triacetyloxy-3-oxo-4,7,12-trioxatricyclo[6.3.1.12,5]tridecan-1-yl]methyl acetate

C19H24O12 — CID 137303048

IUPAC[(1R,2R,5S,9R,10S,11S)-9,10,11-triacetyloxy-3-oxo-4,7,12-trioxatricyclo[6.3.1.12,5]tridecan-1-yl]methyl acetate
SMILESCC(=O)OC[C@]12OC(OC[C@@H]3C[C@H]1C(=O)O3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C19H24O12/c1-8(20)26-7-19-13-5-12(30-17(13)24)6-25-18(31-19)15(28-10(3)22)14(27-9(2)21)16(19)29-11(4)23/h12-16,18H,5-7H2,1-4H3/t12-,13-,14+,15+,16-,18?,19-/m0/s1
InChIKeyYZQWDXSRWGUROY-GYGHXFBJSA-N
MW444.39 g/mol
LogP-0.60
Rot. Bonds5

About [(1R,2R,5S,9R,10S,11S)-9,10,11-triacetyloxy-3-oxo-4,7,12-trioxatricyclo[6.3.1.12,5]tridecan-1-yl]methyl acetate

[(1R,2R,5S,9R,10S,11S)-9,10,11-triacetyloxy-3-oxo-4,7,12-trioxatricyclo[6.3.1.12,5]tridecan-1-yl]methyl acetate (PubChem CID 137303048) has the molecular formula C19H24O12 and a molecular weight of 444.39 g/mol. Its IUPAC name is [(1R,2R,5S,9R,10S,11S)-9,10,11-triacetyloxy-3-oxo-4,7,12-trioxatricyclo[6.3.1.12,5]tridecan-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,5S,9R,10S,11S)-9,10,11-triacetyloxy-3-oxo-4,7,12-trioxatricyclo[6.3.1.12,5]tridecan-1-yl]methyl acetate
PubChem CID137303048
Molecular FormulaC19H24O12
Molecular Weight444.39 g/mol
Exact Mass444.13
IUPAC Name[(1R,2R,5S,9R,10S,11S)-9,10,11-triacetyloxy-3-oxo-4,7,12-trioxatricyclo[6.3.1.12,5]tridecan-1-yl]methyl acetate
SMILESCC(=O)OC[C@]12OC(OC[C@@H]3C[C@H]1C(=O)O3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C19H24O12/c1-8(20)26-7-19-13-5-12(30-17(13)24)6-25-18(31-19)15(28-10(3)22)14(27-9(2)21)16(19)29-11(4)23/h12-16,18H,5-7H2,1-4H3/t12-,13-,14+,15+,16-,18?,19-/m0/s1
InChIKeyYZQWDXSRWGUROY-GYGHXFBJSA-N
XLogP-0.60
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1R,2R,5S,9R,10S,11S)-9,10,11-triacetyloxy-3-oxo-4,7,12-trioxatricyclo[6.3.1.12,5]tridecan-1-yl]methyl acetate with MolForge

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Related Compounds

dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 10938979
dimethyl 2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 11059138
dimethyl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 101187464
dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833645
dimethyl 2-[(2S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833757
dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134937951
6-[Bis(ethoxycarbonyl)methyl]-6-deoxy-1,2;3,4-di-O-isopropylidene-D-galactopyranose
CID 139080252
ethyl (2R)-2-[(1R,4S,7R)-4-methyl-2,5,6-trioxo-3,8,10-trioxabicyclo[5.2.1]decan-4-yl]-2-[(1S,2R,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]acetate
CID 21632253
[(3R,4S,6R)-2-[[(1R,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-4,6-dimethyloxan-3-yl] acetate
CID 59185377
2,2,7-Trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 59716398
4,7-dimethoxy-6-[(4S)-3-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,12,13-heptamethyl-oxacyclotridecan-2-one
CID 59976215
12-Methyl-12-propan-2-yl-3,7,9,11-tetraoxatricyclo[6.3.1.02,6]dodecan-4-one
CID 91430371

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,9R,10S,11S)-9,10,11-triacetyloxy-3-oxo-4,7,12-trioxatricyclo[6.3.1.12,5]tridecan-1-yl]methyl acetate?
The IUPAC name of [(1R,2R,5S,9R,10S,11S)-9,10,11-triacetyloxy-3-oxo-4,7,12-trioxatricyclo[6.3.1.12,5]tridecan-1-yl]methyl acetate (CID 137303048) is [(1R,2R,5S,9R,10S,11S)-9,10,11-triacetyloxy-3-oxo-4,7,12-trioxatricyclo[6.3.1.12,5]tridecan-1-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,5S,9R,10S,11S)-9,10,11-triacetyloxy-3-oxo-4,7,12-trioxatricyclo[6.3.1.12,5]tridecan-1-yl]methyl acetate?
The canonical SMILES for [(1R,2R,5S,9R,10S,11S)-9,10,11-triacetyloxy-3-oxo-4,7,12-trioxatricyclo[6.3.1.12,5]tridecan-1-yl]methyl acetate is CC(=O)OC[C@]12OC(OC[C@@H]3C[C@H]1C(=O)O3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O.
What is the InChIKey of [(1R,2R,5S,9R,10S,11S)-9,10,11-triacetyloxy-3-oxo-4,7,12-trioxatricyclo[6.3.1.12,5]tridecan-1-yl]methyl acetate?
The InChIKey is YZQWDXSRWGUROY-GYGHXFBJSA-N. The full InChI is InChI=1S/C19H24O12/c1-8(20)26-7-19-13-5-12(30-17(13)24)6-25-18(31-19)15(28-10(3)22)14(27-9(2)21)16(19)29-11(4)23/h12-16,18H,5-7H2,1-4H3/t12-,13-,14+,15+,16-,18?,19-/m0/s1.
What are the key properties of [(1R,2R,5S,9R,10S,11S)-9,10,11-triacetyloxy-3-oxo-4,7,12-trioxatricyclo[6.3.1.12,5]tridecan-1-yl]methyl acetate?
[(1R,2R,5S,9R,10S,11S)-9,10,11-triacetyloxy-3-oxo-4,7,12-trioxatricyclo[6.3.1.12,5]tridecan-1-yl]methyl acetate has a molecular weight of 444.39 g/mol, XLogP of -0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,9R,10S,11S)-9,10,11-triacetyloxy-3-oxo-4,7,12-trioxatricyclo[6.3.1.12,5]tridecan-1-yl]methyl acetate is sourced from PubChem (CID 137303048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).