[(1R,2S,3S,4R,5S,7R,8S,9S,10R)-3,5-diacetyloxy-8,10-dideuterio-2,6,6-trimethyl-11-methylidene-4-tricyclo[5.4.0.02,9]undecanyl] acetate

C21H30O6 — CID 11100957

IUPAC[(1R,2S,3S,4R,5S,7R,8S,9S,10R)-3,5-diacetyloxy-8,10-dideuterio-2,6,6-trimethyl-11-methylidene-4-tricyclo[5.4.0.02,9]undecanyl] acetate
SMILES[2H][C@@H]1[C@@H]2[C@@H]3C(=C)[C@H]([2H])[C@H]1[C@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C2(C)C
InChIInChI=1S/C21H30O6/c1-10-8-14-9-15-16(10)21(14,7)19(27-13(4)24)17(25-11(2)22)18(20(15,5)6)26-12(3)23/h14-19H,1,8-9H2,2-7H3/t14-,15-,16+,17-,18-,19-,21+/m1/s1/i8D,9D/t8-,9-,14+,15+,16-,17+,18+,19+,21-/m0
InChIKeyZMESIASPXJCZQJ-WCYXQXAESA-N
MW380.48 g/mol
LogP3.04
Rot. Bonds3

About [(1R,2S,3S,4R,5S,7R,8S,9S,10R)-3,5-diacetyloxy-8,10-dideuterio-2,6,6-trimethyl-11-methylidene-4-tricyclo[5.4.0.02,9]undecanyl] acetate

[(1R,2S,3S,4R,5S,7R,8S,9S,10R)-3,5-diacetyloxy-8,10-dideuterio-2,6,6-trimethyl-11-methylidene-4-tricyclo[5.4.0.02,9]undecanyl] acetate (PubChem CID 11100957) has the molecular formula C21H30O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is [(1R,2S,3S,4R,5S,7R,8S,9S,10R)-3,5-diacetyloxy-8,10-dideuterio-2,6,6-trimethyl-11-methylidene-4-tricyclo[5.4.0.02,9]undecanyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,4R,5S,7R,8S,9S,10R)-3,5-diacetyloxy-8,10-dideuterio-2,6,6-trimethyl-11-methylidene-4-tricyclo[5.4.0.02,9]undecanyl] acetate
PubChem CID11100957
Molecular FormulaC21H30O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name[(1R,2S,3S,4R,5S,7R,8S,9S,10R)-3,5-diacetyloxy-8,10-dideuterio-2,6,6-trimethyl-11-methylidene-4-tricyclo[5.4.0.02,9]undecanyl] acetate
SMILES[2H][C@@H]1[C@@H]2[C@@H]3C(=C)[C@H]([2H])[C@H]1[C@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C2(C)C
InChIInChI=1S/C21H30O6/c1-10-8-14-9-15-16(10)21(14,7)19(27-13(4)24)17(25-11(2)22)18(20(15,5)6)26-12(3)23/h14-19H,1,8-9H2,2-7H3/t14-,15-,16+,17-,18-,19-,21+/m1/s1/i8D,9D/t8-,9-,14+,15+,16-,17+,18+,19+,21-/m0
InChIKeyZMESIASPXJCZQJ-WCYXQXAESA-N
XLogP3.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,4R,5S,7R,8S,9S,10R)-3,5-diacetyloxy-8,10-dideuterio-2,6,6-trimethyl-11-methylidene-4-tricyclo[5.4.0.02,9]undecanyl] acetate with MolForge

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Related Compounds

[(1R,2R,3S,4R,5S,7S,8S,9R)-3,5-diacetyloxy-10,10-dideuterio-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] acetate
CID 10938127
[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
CID 11127146
[(3S,4R,5S)-3,5-diacetyloxy-2,6,6,9-tetramethyl-11-oxo-4-tricyclo[5.4.0.02,8]undec-9-enyl] acetate
CID 102585640
(2,3,3-trimethyl-7-methylidene-2,3a,4,5,6,7a-hexahydro-1H-inden-5-yl) acetate
CID 89155104
(4-methyl-9-pentacyclo[4.3.0.02,4.03,8.05,7]nonanyl) acetate
CID 131855065
[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate
CID 91752707
[(2S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,7-diacetyloxy-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
CID 101239984
methyl 2-(5,6,7-triacetyloxy-4b,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)acetate
CID 541388
[(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate
CID 92537479
[(1S,2S,8S,10S)-2,6,6-trimethyl-9-methylidene-10-tricyclo[5.4.0.02,8]undecanyl] acetate
CID 91750194
[(1S,2S,6S,7S,9S,11S)-9-hydroxy-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate
CID 11055014
[(3aR,4S,6R,8aS)-4-hydroxy-2,2-dimethyl-8-methylidene-1,3,3a,4,5,6,7,8a-octahydroazulen-6-yl] acetate
CID 10753330

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,5S,7R,8S,9S,10R)-3,5-diacetyloxy-8,10-dideuterio-2,6,6-trimethyl-11-methylidene-4-tricyclo[5.4.0.02,9]undecanyl] acetate?
The IUPAC name of [(1R,2S,3S,4R,5S,7R,8S,9S,10R)-3,5-diacetyloxy-8,10-dideuterio-2,6,6-trimethyl-11-methylidene-4-tricyclo[5.4.0.02,9]undecanyl] acetate (CID 11100957) is [(1R,2S,3S,4R,5S,7R,8S,9S,10R)-3,5-diacetyloxy-8,10-dideuterio-2,6,6-trimethyl-11-methylidene-4-tricyclo[5.4.0.02,9]undecanyl] acetate.
What is the SMILES notation for [(1R,2S,3S,4R,5S,7R,8S,9S,10R)-3,5-diacetyloxy-8,10-dideuterio-2,6,6-trimethyl-11-methylidene-4-tricyclo[5.4.0.02,9]undecanyl] acetate?
The canonical SMILES for [(1R,2S,3S,4R,5S,7R,8S,9S,10R)-3,5-diacetyloxy-8,10-dideuterio-2,6,6-trimethyl-11-methylidene-4-tricyclo[5.4.0.02,9]undecanyl] acetate is [2H][C@@H]1[C@@H]2[C@@H]3C(=C)[C@H]([2H])[C@H]1[C@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C2(C)C.
What is the InChIKey of [(1R,2S,3S,4R,5S,7R,8S,9S,10R)-3,5-diacetyloxy-8,10-dideuterio-2,6,6-trimethyl-11-methylidene-4-tricyclo[5.4.0.02,9]undecanyl] acetate?
The InChIKey is ZMESIASPXJCZQJ-WCYXQXAESA-N. The full InChI is InChI=1S/C21H30O6/c1-10-8-14-9-15-16(10)21(14,7)19(27-13(4)24)17(25-11(2)22)18(20(15,5)6)26-12(3)23/h14-19H,1,8-9H2,2-7H3/t14-,15-,16+,17-,18-,19-,21+/m1/s1/i8D,9D/t8-,9-,14+,15+,16-,17+,18+,19+,21-/m0.
What are the key properties of [(1R,2S,3S,4R,5S,7R,8S,9S,10R)-3,5-diacetyloxy-8,10-dideuterio-2,6,6-trimethyl-11-methylidene-4-tricyclo[5.4.0.02,9]undecanyl] acetate?
[(1R,2S,3S,4R,5S,7R,8S,9S,10R)-3,5-diacetyloxy-8,10-dideuterio-2,6,6-trimethyl-11-methylidene-4-tricyclo[5.4.0.02,9]undecanyl] acetate has a molecular weight of 380.48 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R,5S,7R,8S,9S,10R)-3,5-diacetyloxy-8,10-dideuterio-2,6,6-trimethyl-11-methylidene-4-tricyclo[5.4.0.02,9]undecanyl] acetate is sourced from PubChem (CID 11100957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).