[(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C27H34O15 — CID 10257978

IUPAC[(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@@H](OC(C)=O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIInChI=1S/C27H34O15/c1-12(28)35-10-18-9-20(37-14(3)30)19-7-8-34-26(22(18)19)42-27-25(40-17(6)33)24(39-16(5)32)23(38-15(4)31)21(41-27)11-36-13(2)29/h7-9,19-27H,10-11H2,1-6H3/t19-,20+,21+,22+,23+,24-,25+,26-,27-/m0/s1
InChIKeyQDMIKXRCDANJJI-DVZKTYDOSA-N
MW598.55 g/mol
LogP0.62
Rot. Bonds10

About [(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 10257978) has the molecular formula C27H34O15 and a molecular weight of 598.55 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID10257978
Molecular FormulaC27H34O15
Molecular Weight598.55 g/mol
Exact Mass598.19
IUPAC Name[(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@@H](OC(C)=O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIInChI=1S/C27H34O15/c1-12(28)35-10-18-9-20(37-14(3)30)19-7-8-34-26(22(18)19)42-27-25(40-17(6)33)24(39-16(5)32)23(38-15(4)31)21(41-27)11-36-13(2)29/h7-9,19-27H,10-11H2,1-6H3/t19-,20+,21+,22+,23+,24-,25+,26-,27-/m0/s1
InChIKeyQDMIKXRCDANJJI-DVZKTYDOSA-N
XLogP0.62
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.55
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

Methyl (1S,4aS,7aS)-7-((acetyloxy)methyl)-1,4a,5,7a-tetrahydro-1-((2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy)cyclopenta(c)pyran-4-carboxylate
CID 162083
[(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-(2,2-dimethylpropanoyloxymethyl)-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 46702677
Penstemide
CID 44576036
[(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-methyl-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 46702678
[(2R,3R,4S,5R,6S)-6-[[(1R,7aR)-7-ethyl-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-4,5-bis(2,2-dimethylpropanoyloxy)-2-ethyloxan-3-yl] 2,2-dimethylpropanoate
CID 46907546
[(1R,4aR,5S,7aS)-5-(2,2-dimethylpropanoyloxy)-3-oxo-1-[(2R,3R,4R,5S,6R)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]oxy-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate
CID 46907547
(1R,2S)-1-((1R,4aS,11aR)-1-acetoxy-7-methyl-11-methylene-1,4a,5,6,9,10,11,11a-octahydrocyclonona[c]pyran-4-yl)-4-methylpent-3-ene-1,2-diyl diacetate
CID 54585298
(1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
CID 14330805
Asperuloside tetraacetate
CID 443336
[7-(Hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
CID 14251682
Buddlejoside C, 3
CID 57340452
methyl (4S,5E,6S)-5-ethylidene-4-[2-(3-methylbut-3-enoxy)-2-oxoethyl]-6-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 145953912

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 10257978) is [(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)OCC1=C[C@@H](OC(C)=O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is QDMIKXRCDANJJI-DVZKTYDOSA-N. The full InChI is InChI=1S/C27H34O15/c1-12(28)35-10-18-9-20(37-14(3)30)19-7-8-34-26(22(18)19)42-27-25(40-17(6)33)24(39-16(5)32)23(38-15(4)31)21(41-27)11-36-13(2)29/h7-9,19-27H,10-11H2,1-6H3/t19-,20+,21+,22+,23+,24-,25+,26-,27-/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 598.55 g/mol, XLogP of 0.62, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10257978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).