3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate

C21H32O6 — CID 135038537

IUPAC3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate
SMILESCC(=O)OCCC[C@@]1(C)C(C)CC[C@@H]2[C@@]3(C)C(=O)O[C@]21CC[C@H]3OC(C)=O
InChIInChI=1S/C21H32O6/c1-13-7-8-16-20(5)17(26-15(3)23)9-11-21(16,27-18(20)24)19(13,4)10-6-12-25-14(2)22/h13,16-17H,6-12H2,1-5H3/t13?,16-,17-,19+,20-,21-/m1/s1
InChIKeyVSQLNUDABPISNC-WWUGGLQFSA-N
MW380.48 g/mol
LogP3.41
Rot. Bonds5

About 3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate

3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate (PubChem CID 135038537) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate.

Molecular Properties

Compound Name3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate
PubChem CID135038537
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate
SMILESCC(=O)OCCC[C@@]1(C)C(C)CC[C@@H]2[C@@]3(C)C(=O)O[C@]21CC[C@H]3OC(C)=O
InChIInChI=1S/C21H32O6/c1-13-7-8-16-20(5)17(26-15(3)23)9-11-21(16,27-18(20)24)19(13,4)10-6-12-25-14(2)22/h13,16-17H,6-12H2,1-5H3/t13?,16-,17-,19+,20-,21-/m1/s1
InChIKeyVSQLNUDABPISNC-WWUGGLQFSA-N
XLogP3.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate with MolForge

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Related Compounds

(1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one
CID 11254839
[(1S,3R,6R,7R,8R)-2,2,8-trimethyl-12-oxo-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-11-oxatricyclo[5.3.2.01,6]dodecan-3-yl] acetate
CID 163040635
[1,1,4a,6-tetramethyl-5'-(2-oxoethylidene)spiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-yl] acetate
CID 75146143
[(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 11957939
3-[(1R,2S,5S)-1-hydroxy-2-(hydroxymethyl)-5-methylcyclopentyl]propyl acetate
CID 10847063
3-(4-methyl-5-methylidene-2-oxo-1,3-dioxolan-4-yl)propyl acetate
CID 138516686
methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-1,5,6-trimethyl-3-trimethylsilyloxy-6,7,8,8a-tetrahydronaphthalene-1-carboxylate
CID 134866505
[(1S,13R,14S,17S,19S)-7-amino-10-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azoniapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,6,8,10-tetraen-19-yl] acetate chloride
CID 11123439
3-[1-(3,3-dimethylcyclohexyl)ethoxy]propyl acetate
CID 155227677
3-[(1R,2R,11S,12S,16S)-15-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]propyl acetate
CID 57200322
[(1S,2R,4aS,5R,5'S,6S,8S,8aS)-2-acetyloxy-8-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate
CID 122186911
[7'-formyl-4'-hydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl] acetate
CID 162922516

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate?
The IUPAC name of 3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate (CID 135038537) is 3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate.
What is the SMILES notation for 3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate?
The canonical SMILES for 3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate is CC(=O)OCCC[C@@]1(C)C(C)CC[C@@H]2[C@@]3(C)C(=O)O[C@]21CC[C@H]3OC(C)=O.
What is the InChIKey of 3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate?
The InChIKey is VSQLNUDABPISNC-WWUGGLQFSA-N. The full InChI is InChI=1S/C21H32O6/c1-13-7-8-16-20(5)17(26-15(3)23)9-11-21(16,27-18(20)24)19(13,4)10-6-12-25-14(2)22/h13,16-17H,6-12H2,1-5H3/t13?,16-,17-,19+,20-,21-/m1/s1.
What are the key properties of 3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate?
3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate has a molecular weight of 380.48 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,6R,7R,8R)-8-acetyloxy-2,3,7-trimethyl-12-oxo-11-oxatricyclo[5.3.2.01,6]dodecan-2-yl]propyl acetate is sourced from PubChem (CID 135038537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).