[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(1S,4R)-1,4-dimethyl-2,3,7-trioxabicyclo[2.2.1]hept-5-en-5-yl]oxolan-2-yl]methyl acetate

C17H22O10 — CID 11406528

IUPAC[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(1S,4R)-1,4-dimethyl-2,3,7-trioxabicyclo[2.2.1]hept-5-en-5-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C2=C[C@]3(C)OO[C@@]2(C)O3)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H22O10/c1-8(18)21-7-12-14(22-9(2)19)15(23-10(3)20)13(24-12)11-6-16(4)25-17(11,5)27-26-16/h6,12-15H,7H2,1-5H3/t12-,13+,14-,15+,16+,17-/m1/s1
InChIKeyJQGPLCDJZFBKCI-IAFLNBNSSA-N
MW386.35 g/mol
LogP0.53
Rot. Bonds5

About [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(1S,4R)-1,4-dimethyl-2,3,7-trioxabicyclo[2.2.1]hept-5-en-5-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(1S,4R)-1,4-dimethyl-2,3,7-trioxabicyclo[2.2.1]hept-5-en-5-yl]oxolan-2-yl]methyl acetate (PubChem CID 11406528) has the molecular formula C17H22O10 and a molecular weight of 386.35 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(1S,4R)-1,4-dimethyl-2,3,7-trioxabicyclo[2.2.1]hept-5-en-5-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(1S,4R)-1,4-dimethyl-2,3,7-trioxabicyclo[2.2.1]hept-5-en-5-yl]oxolan-2-yl]methyl acetate
PubChem CID11406528
Molecular FormulaC17H22O10
Molecular Weight386.35 g/mol
Exact Mass386.12
IUPAC Name[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(1S,4R)-1,4-dimethyl-2,3,7-trioxabicyclo[2.2.1]hept-5-en-5-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C2=C[C@]3(C)OO[C@@]2(C)O3)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H22O10/c1-8(18)21-7-12-14(22-9(2)19)15(23-10(3)20)13(24-12)11-6-16(4)25-17(11,5)27-26-16/h6,12-15H,7H2,1-5H3/t12-,13+,14-,15+,16+,17-/m1/s1
InChIKeyJQGPLCDJZFBKCI-IAFLNBNSSA-N
XLogP0.53
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(1S,4R)-1,4-dimethyl-2,3,7-trioxabicyclo[2.2.1]hept-5-en-5-yl]oxolan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate
CID 134350670
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
CID 10693172
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium
CID 101272024
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-bromo-2,5-dimethoxyphenyl)oxan-2-yl]methyl acetate
CID 139796412

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(1S,4R)-1,4-dimethyl-2,3,7-trioxabicyclo[2.2.1]hept-5-en-5-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(1S,4R)-1,4-dimethyl-2,3,7-trioxabicyclo[2.2.1]hept-5-en-5-yl]oxolan-2-yl]methyl acetate (CID 11406528) is [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(1S,4R)-1,4-dimethyl-2,3,7-trioxabicyclo[2.2.1]hept-5-en-5-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(1S,4R)-1,4-dimethyl-2,3,7-trioxabicyclo[2.2.1]hept-5-en-5-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(1S,4R)-1,4-dimethyl-2,3,7-trioxabicyclo[2.2.1]hept-5-en-5-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](C2=C[C@]3(C)OO[C@@]2(C)O3)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(1S,4R)-1,4-dimethyl-2,3,7-trioxabicyclo[2.2.1]hept-5-en-5-yl]oxolan-2-yl]methyl acetate?
The InChIKey is JQGPLCDJZFBKCI-IAFLNBNSSA-N. The full InChI is InChI=1S/C17H22O10/c1-8(18)21-7-12-14(22-9(2)19)15(23-10(3)20)13(24-12)11-6-16(4)25-17(11,5)27-26-16/h6,12-15H,7H2,1-5H3/t12-,13+,14-,15+,16+,17-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(1S,4R)-1,4-dimethyl-2,3,7-trioxabicyclo[2.2.1]hept-5-en-5-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(1S,4R)-1,4-dimethyl-2,3,7-trioxabicyclo[2.2.1]hept-5-en-5-yl]oxolan-2-yl]methyl acetate has a molecular weight of 386.35 g/mol, XLogP of 0.53, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-[(1S,4R)-1,4-dimethyl-2,3,7-trioxabicyclo[2.2.1]hept-5-en-5-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 11406528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).