[(1R,2R,4R,6S,8S,9S,10S,11S,13S,14S)-8-acetyloxy-2,6-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

C25H36O9 — CID 71577599

IUPAC[(1R,2R,4R,6S,8S,9S,10S,11S,13S,14S)-8-acetyloxy-2,6-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESCOC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3O
InChIInChI=1S/C25H36O9/c1-11(26)33-15-7-13-9-25(21(30)14(13)10-32-6)19(15)24(5)17(34-12(2)27)8-16(28)23(3,4)20(24)18(29)22(25)31/h13-17,19-20,22,28,31H,7-10H2,1-6H3/t13-,14-,15+,16+,17+,19+,20-,22+,24+,25+/m1/s1
InChIKeyOTJFFMFHSOWOQW-KVLNNNEYSA-N
MW480.55 g/mol
LogP1.06
Rot. Bonds4

About [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14S)-8-acetyloxy-2,6-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

[(1R,2R,4R,6S,8S,9S,10S,11S,13S,14S)-8-acetyloxy-2,6-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (PubChem CID 71577599) has the molecular formula C25H36O9 and a molecular weight of 480.55 g/mol. Its IUPAC name is [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14S)-8-acetyloxy-2,6-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.

Molecular Properties

Compound Name[(1R,2R,4R,6S,8S,9S,10S,11S,13S,14S)-8-acetyloxy-2,6-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID71577599
Molecular FormulaC25H36O9
Molecular Weight480.55 g/mol
Exact Mass480.24
IUPAC Name[(1R,2R,4R,6S,8S,9S,10S,11S,13S,14S)-8-acetyloxy-2,6-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESCOC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3O
InChIInChI=1S/C25H36O9/c1-11(26)33-15-7-13-9-25(21(30)14(13)10-32-6)19(15)24(5)17(34-12(2)27)8-16(28)23(3,4)20(24)18(29)22(25)31/h13-17,19-20,22,28,31H,7-10H2,1-6H3/t13-,14-,15+,16+,17+,19+,20-,22+,24+,25+/m1/s1
InChIKeyOTJFFMFHSOWOQW-KVLNNNEYSA-N
XLogP1.06
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14S)-8-acetyloxy-2,6-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14S)-8-acetyloxy-2,6-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The IUPAC name of [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14S)-8-acetyloxy-2,6-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (CID 71577599) is [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14S)-8-acetyloxy-2,6-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.
What is the SMILES notation for [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14S)-8-acetyloxy-2,6-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The canonical SMILES for [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14S)-8-acetyloxy-2,6-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is COC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3O.
What is the InChIKey of [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14S)-8-acetyloxy-2,6-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The InChIKey is OTJFFMFHSOWOQW-KVLNNNEYSA-N. The full InChI is InChI=1S/C25H36O9/c1-11(26)33-15-7-13-9-25(21(30)14(13)10-32-6)19(15)24(5)17(34-12(2)27)8-16(28)23(3,4)20(24)18(29)22(25)31/h13-17,19-20,22,28,31H,7-10H2,1-6H3/t13-,14-,15+,16+,17+,19+,20-,22+,24+,25+/m1/s1.
What are the key properties of [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14S)-8-acetyloxy-2,6-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
[(1R,2R,4R,6S,8S,9S,10S,11S,13S,14S)-8-acetyloxy-2,6-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate has a molecular weight of 480.55 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,6S,8S,9S,10S,11S,13S,14S)-8-acetyloxy-2,6-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is sourced from PubChem (CID 71577599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).