[(1R,7S,8Z,11R,12R,13R,14S)-11,12-diacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate

C26H34O8 — CID 101131121

IUPAC[(1R,7S,8Z,11R,12R,13R,14S)-11,12-diacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(C)[C@H]2CC3=C(C)C(=O)O[C@H]3/C=C(/C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]12C
InChIInChI=1S/C26H34O8/c1-13-10-21-19(15(3)25(30)34-21)12-20-14(2)8-9-23(32-17(5)28)26(20,7)24(33-18(6)29)22(11-13)31-16(4)27/h8,10,20-24H,9,11-12H2,1-7H3/b13-10-/t20-,21+,22-,23+,24+,26-/m1/s1
InChIKeyUVULRSYDTPPXKK-BHBKELKXSA-N
MW474.55 g/mol
LogP3.74
Rot. Bonds3

About [(1R,7S,8Z,11R,12R,13R,14S)-11,12-diacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate

[(1R,7S,8Z,11R,12R,13R,14S)-11,12-diacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate (PubChem CID 101131121) has the molecular formula C26H34O8 and a molecular weight of 474.55 g/mol. Its IUPAC name is [(1R,7S,8Z,11R,12R,13R,14S)-11,12-diacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate.

Molecular Properties

Compound Name[(1R,7S,8Z,11R,12R,13R,14S)-11,12-diacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate
PubChem CID101131121
Molecular FormulaC26H34O8
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name[(1R,7S,8Z,11R,12R,13R,14S)-11,12-diacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(C)[C@H]2CC3=C(C)C(=O)O[C@H]3/C=C(/C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]12C
InChIInChI=1S/C26H34O8/c1-13-10-21-19(15(3)25(30)34-21)12-20-14(2)8-9-23(32-17(5)28)26(20,7)24(33-18(6)29)22(11-13)31-16(4)27/h8,10,20-24H,9,11-12H2,1-7H3/b13-10-/t20-,21+,22-,23+,24+,26-/m1/s1
InChIKeyUVULRSYDTPPXKK-BHBKELKXSA-N
XLogP3.74
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,7S,8Z,11R,12R,13R,14S)-11,12-diacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate with MolForge

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Related Compounds

[(2R)-2-[(2Z,6E)-3-(acetoxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate
CID 6479921
[(2R)-2-[(2E,6E)-3-(acetoxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-5-oxo-2H-furan-3-yl]methyl acetate
CID 6479922
[(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate
CID 156012411
Malayenolide C
CID 10527796
[(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
CID 71579299
[(1S,2S,3R,4R,7R,8S,10E,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate
CID 14462938
Anthoptilide E
CID 21775683
Brianthein W
CID 44584195
[(4aR,5R,6S,7R)-3,4a,5,7-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 9972159
[(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15896040
[(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 16742794
[(4S,4aS,5E,7R,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 16742795

Frequently Asked Questions

What is the IUPAC name of [(1R,7S,8Z,11R,12R,13R,14S)-11,12-diacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate?
The IUPAC name of [(1R,7S,8Z,11R,12R,13R,14S)-11,12-diacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate (CID 101131121) is [(1R,7S,8Z,11R,12R,13R,14S)-11,12-diacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate.
What is the SMILES notation for [(1R,7S,8Z,11R,12R,13R,14S)-11,12-diacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate?
The canonical SMILES for [(1R,7S,8Z,11R,12R,13R,14S)-11,12-diacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate is CC(=O)O[C@H]1CC=C(C)[C@H]2CC3=C(C)C(=O)O[C@H]3/C=C(/C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]12C.
What is the InChIKey of [(1R,7S,8Z,11R,12R,13R,14S)-11,12-diacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate?
The InChIKey is UVULRSYDTPPXKK-BHBKELKXSA-N. The full InChI is InChI=1S/C26H34O8/c1-13-10-21-19(15(3)25(30)34-21)12-20-14(2)8-9-23(32-17(5)28)26(20,7)24(33-18(6)29)22(11-13)31-16(4)27/h8,10,20-24H,9,11-12H2,1-7H3/b13-10-/t20-,21+,22-,23+,24+,26-/m1/s1.
What are the key properties of [(1R,7S,8Z,11R,12R,13R,14S)-11,12-diacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate?
[(1R,7S,8Z,11R,12R,13R,14S)-11,12-diacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate has a molecular weight of 474.55 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7S,8Z,11R,12R,13R,14S)-11,12-diacetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-14-yl] acetate is sourced from PubChem (CID 101131121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).