[(1R)-6-acetyloxy-3-hydroxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate

C19H28O5 — CID 129317321

IUPAC[(1R)-6-acetyloxy-3-hydroxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate
SMILESCC(=O)OC1CC2C(OC(C)=O)C3=C(C)C(O)C[C@@]3(C1C)C2(C)C
InChIInChI=1S/C19H28O5/c1-9-14(22)8-19-10(2)15(23-11(3)20)7-13(18(19,5)6)17(16(9)19)24-12(4)21/h10,13-15,17,22H,7-8H2,1-6H3/t10?,13?,14?,15?,17?,19-/m0/s1
InChIKeyJYSMJRPERVTRSP-PUODAYBESA-N
MW336.43 g/mol
LogP2.61
Rot. Bonds2

About [(1R)-6-acetyloxy-3-hydroxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate

[(1R)-6-acetyloxy-3-hydroxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate (PubChem CID 129317321) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is [(1R)-6-acetyloxy-3-hydroxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate.

Molecular Properties

Compound Name[(1R)-6-acetyloxy-3-hydroxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate
PubChem CID129317321
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name[(1R)-6-acetyloxy-3-hydroxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate
SMILESCC(=O)OC1CC2C(OC(C)=O)C3=C(C)C(O)C[C@@]3(C1C)C2(C)C
InChIInChI=1S/C19H28O5/c1-9-14(22)8-19-10(2)15(23-11(3)20)7-13(18(19,5)6)17(16(9)19)24-12(4)21/h10,13-15,17,22H,7-8H2,1-6H3/t10?,13?,14?,15?,17?,19-/m0/s1
InChIKeyJYSMJRPERVTRSP-PUODAYBESA-N
XLogP2.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,9,10,14,17,17-hexamethyl-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
CID 58308512
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15408817
[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',9',10'-tetraacetyloxy-1',13'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
CID 5321730
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate
CID 91752707
[(1S,2S,5S,7S,8R,10R,13S)-1,5,10,13-tetrahydroxy-7,8,12,15,15-pentamethyl-4,9-dioxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 59055843
[(1S,2S)-2-acetyloxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3S,4S)-3,4-diacetyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 14631350
methyl (1R,3R,4S,5S,8R,9R,10R,13S)-5,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyltricyclo[9.3.1.03,8]pentadec-11-ene-4-carboxylate
CID 162406406
[9-acetyloxy-2,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-(2-oxopropyl)-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 162841132
[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 10577146
[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate
CID 130206896

Frequently Asked Questions

What is the IUPAC name of [(1R)-6-acetyloxy-3-hydroxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate?
The IUPAC name of [(1R)-6-acetyloxy-3-hydroxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate (CID 129317321) is [(1R)-6-acetyloxy-3-hydroxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate.
What is the SMILES notation for [(1R)-6-acetyloxy-3-hydroxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate?
The canonical SMILES for [(1R)-6-acetyloxy-3-hydroxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate is CC(=O)OC1CC2C(OC(C)=O)C3=C(C)C(O)C[C@@]3(C1C)C2(C)C.
What is the InChIKey of [(1R)-6-acetyloxy-3-hydroxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate?
The InChIKey is JYSMJRPERVTRSP-PUODAYBESA-N. The full InChI is InChI=1S/C19H28O5/c1-9-14(22)8-19-10(2)15(23-11(3)20)7-13(18(19,5)6)17(16(9)19)24-12(4)21/h10,13-15,17,22H,7-8H2,1-6H3/t10?,13?,14?,15?,17?,19-/m0/s1.
What are the key properties of [(1R)-6-acetyloxy-3-hydroxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate?
[(1R)-6-acetyloxy-3-hydroxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate has a molecular weight of 336.43 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-6-acetyloxy-3-hydroxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate is sourced from PubChem (CID 129317321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).