[(1R,2R,3R,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-13-oxo-4-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl]methyl acetate

C28H38O9 — CID 10649578

IUPAC[(1R,2R,3R,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-13-oxo-4-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl]methyl acetate
SMILESCC(=O)OCC1=CCC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C28H38O9/c1-14-21(33)12-20-24(35-16(3)30)23-19(13-34-15(2)29)10-9-11-28(23,8)26(37-18(5)32)25(36-17(4)31)22(14)27(20,6)7/h10,20,23-26H,9,11-13H2,1-8H3/t20-,23-,24+,25+,26-,28+/m0/s1
InChIKeyYEJQKYXEIWAEIU-LCJBOODFSA-N
MW518.60 g/mol
LogP3.63
Rot. Bonds5

About [(1R,2R,3R,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-13-oxo-4-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl]methyl acetate

[(1R,2R,3R,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-13-oxo-4-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl]methyl acetate (PubChem CID 10649578) has the molecular formula C28H38O9 and a molecular weight of 518.60 g/mol. Its IUPAC name is [(1R,2R,3R,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-13-oxo-4-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,3R,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-13-oxo-4-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl]methyl acetate
PubChem CID10649578
Molecular FormulaC28H38O9
Molecular Weight518.60 g/mol
Exact Mass518.25
IUPAC Name[(1R,2R,3R,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-13-oxo-4-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl]methyl acetate
SMILESCC(=O)OCC1=CCC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C28H38O9/c1-14-21(33)12-20-24(35-16(3)30)23-19(13-34-15(2)29)10-9-11-28(23,8)26(37-18(5)32)25(36-17(4)31)22(14)27(20,6)7/h10,20,23-26H,9,11-13H2,1-8H3/t20-,23-,24+,25+,26-,28+/m0/s1
InChIKeyYEJQKYXEIWAEIU-LCJBOODFSA-N
XLogP3.63
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-13-oxo-4-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl]methyl acetate with MolForge

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Related Compounds

[(1R,2R,3R,5S,7S,8S,9R,10R)-2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 10347049
Taxinine A
CID 11081282
(1R)-2alpha,5alpha,9alpha,10beta-Tetraacetoxytaxa-4(20),11-diene-13-one
CID 12443279
Taxuspine F
CID 44567149
[(1R,2R,3R,5S,8R,9R,10R)-2,5,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-9-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 10548545
[(1R,2R,3R,5S,8R,9R,10R)-2,5,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 10668245
[(1R,2R,3S,5S,8S,10S)-2,10-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-cyclohexylacetate
CID 49866008
[(1R,2R,3S,5S,8S,10S)-2,10-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-cyclohexylpropanoate
CID 49866009
[(1S,2S,3R,5S,8R,9R,10R)-2,9-diacetyloxy-1,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 5318352
[(1R,2R,3R,5S,8R,9R,10R)-9-acetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 10455595
[(1R,3R,5S,7S,8S,9R,10R)-9,10-diacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 10814443
[(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-triethylsilyloxy-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 44351534

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-13-oxo-4-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl]methyl acetate?
The IUPAC name of [(1R,2R,3R,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-13-oxo-4-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl]methyl acetate (CID 10649578) is [(1R,2R,3R,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-13-oxo-4-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl]methyl acetate.
What is the SMILES notation for [(1R,2R,3R,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-13-oxo-4-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl]methyl acetate?
The canonical SMILES for [(1R,2R,3R,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-13-oxo-4-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl]methyl acetate is CC(=O)OCC1=CCC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C.
What is the InChIKey of [(1R,2R,3R,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-13-oxo-4-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl]methyl acetate?
The InChIKey is YEJQKYXEIWAEIU-LCJBOODFSA-N. The full InChI is InChI=1S/C28H38O9/c1-14-21(33)12-20-24(35-16(3)30)23-19(13-34-15(2)29)10-9-11-28(23,8)26(37-18(5)32)25(36-17(4)31)22(14)27(20,6)7/h10,20,23-26H,9,11-13H2,1-8H3/t20-,23-,24+,25+,26-,28+/m0/s1.
What are the key properties of [(1R,2R,3R,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-13-oxo-4-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl]methyl acetate?
[(1R,2R,3R,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-13-oxo-4-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl]methyl acetate has a molecular weight of 518.60 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-13-oxo-4-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl]methyl acetate is sourced from PubChem (CID 10649578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).