[(1R,3R,4aR,5R,9aR)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate

C25H38O11 — CID 11785612

IUPAC[(1R,3R,4aR,5R,9aR)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate
SMILESCC(=O)O[C@@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](OC(C)(C)C)CCCC(=O)[C@H]2[C@@H](OC(=O)[C@H](C)OC(C)=O)O1
InChIInChI=1S/C25H38O11/c1-13(31-15(3)26)21(29)33-19-12-25(8)18(36-24(5,6)7)11-9-10-17(28)20(25)23(34-19)35-22(30)14(2)32-16(4)27/h13-14,18-20,23H,9-12H2,1-8H3/t13-,14-,18+,19-,20-,23+,25-/m0/s1
InChIKeyNQBSXSLJFMTKGJ-XLXMLMODSA-N
MW514.57 g/mol
LogP2.61
Rot. Bonds7

About [(1R,3R,4aR,5R,9aR)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate

[(1R,3R,4aR,5R,9aR)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate (PubChem CID 11785612) has the molecular formula C25H38O11 and a molecular weight of 514.57 g/mol. Its IUPAC name is [(1R,3R,4aR,5R,9aR)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate.

Molecular Properties

Compound Name[(1R,3R,4aR,5R,9aR)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate
PubChem CID11785612
Molecular FormulaC25H38O11
Molecular Weight514.57 g/mol
Exact Mass514.24
IUPAC Name[(1R,3R,4aR,5R,9aR)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate
SMILESCC(=O)O[C@@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](OC(C)(C)C)CCCC(=O)[C@H]2[C@@H](OC(=O)[C@H](C)OC(C)=O)O1
InChIInChI=1S/C25H38O11/c1-13(31-15(3)26)21(29)33-19-12-25(8)18(36-24(5,6)7)11-9-10-17(28)20(25)23(34-19)35-22(30)14(2)32-16(4)27/h13-14,18-20,23H,9-12H2,1-8H3/t13-,14-,18+,19-,20-,23+,25-/m0/s1
InChIKeyNQBSXSLJFMTKGJ-XLXMLMODSA-N
XLogP2.61
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,3R,4aR,5R,9aR)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate with MolForge

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Related Compounds

[(1S,3S,4aS,5S,9aS)-1-acetyloxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate
CID 10893978
[(1S,3S,4aS,5S)-1-acetyloxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] acetate
CID 102016176
[(1S,4aS,5S,9aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-ylium-1-yl] acetate
CID 134841255
Ethyl 2-oxo-1-((1s,2r,5r)-4-oxo-6,8-dioxabicyclo[3.2.1]-octan-2-yl)cyclododecanecarboxylate
CID 154926452
methyl (2R,3S)-3-methoxy-2-(methoxymethoxy)-4-[(2R,8S,10S,11S)-10-methoxy-2,5,5,11-tetramethyl-4-(2-oxoethyl)-1,3,7-trioxaspiro[5.5]undecan-8-yl]butanoate
CID 60127708
[10-(4-Butan-2-yl-3,6-dimethyloxan-2-yl)oxy-2-ethyl-5-formyl-3,5,7,9,11,13-hexamethyl-4-(3-methyloctan-2-yl)-12,14-dioxo-oxacyclotetradec-3-yl] acetate
CID 91217736
[(2R,3S,4R,5R,7S,9R,11R,12S,13R)-7-acetyloxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-oxacyclotetradec-4-yl] 3-methylbutanoate
CID 118260776
1,2-bis[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone
CID 118585608
[(3R,5R,7R,8S,9R,12R,15R)-8-[(2R,4R,5S)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,15-pentamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl] acetate;ethane;propane
CID 145467430
[(1S,3S,4aS,9aS)-1-acetyloxy-4a,7,7-trimethyl-9-oxospiro[1,3,4,6,8,9a-hexahydrocyclohepta[c]pyran-5,2'-1,3-dioxolane]-3-yl] acetate
CID 11165021
[(1S,3S,4aS,5S,9aS)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate
CID 11191524
methyl (4R,7S,8S)-4,8-dimethyl-2,7-bis(oxan-2-yloxy)-3,9-dioxodecanoate
CID 11453532

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4aR,5R,9aR)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate?
The IUPAC name of [(1R,3R,4aR,5R,9aR)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate (CID 11785612) is [(1R,3R,4aR,5R,9aR)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate.
What is the SMILES notation for [(1R,3R,4aR,5R,9aR)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate?
The canonical SMILES for [(1R,3R,4aR,5R,9aR)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate is CC(=O)O[C@@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](OC(C)(C)C)CCCC(=O)[C@H]2[C@@H](OC(=O)[C@H](C)OC(C)=O)O1.
What is the InChIKey of [(1R,3R,4aR,5R,9aR)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate?
The InChIKey is NQBSXSLJFMTKGJ-XLXMLMODSA-N. The full InChI is InChI=1S/C25H38O11/c1-13(31-15(3)26)21(29)33-19-12-25(8)18(36-24(5,6)7)11-9-10-17(28)20(25)23(34-19)35-22(30)14(2)32-16(4)27/h13-14,18-20,23H,9-12H2,1-8H3/t13-,14-,18+,19-,20-,23+,25-/m0/s1.
What are the key properties of [(1R,3R,4aR,5R,9aR)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate?
[(1R,3R,4aR,5R,9aR)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate has a molecular weight of 514.57 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4aR,5R,9aR)-1-[(2S)-2-acetyloxypropanoyl]oxy-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-9-oxo-1,3,4,5,6,7,8,9a-octahydrocyclohepta[c]pyran-3-yl] (2S)-2-acetyloxypropanoate is sourced from PubChem (CID 11785612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).