[(1R,2S,3R,4R,7R,8R,11S,14R)-4-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate

C32H52O8Si — CID 11541650

IUPAC[(1R,2S,3R,4R,7R,8R,11S,14R)-4-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
SMILESC=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@](C)(O[Si](CC)(CC)CC)CC[C@@H]1OC(C)=O
InChIInChI=1S/C32H52O8Si/c1-12-41(13-2,14-3)40-32(11)16-15-24(36-21(6)33)19(4)17-25-27-20(5)18-26(37-22(7)34)29(28(27)30(32)38-25)31(9,10)39-23(8)35/h18,24-30H,4,12-17H2,1-3,5-11H3/t24-,25+,26+,27+,28-,29-,30+,32+/m0/s1
InChIKeyYBLLFINGVQYTTK-ZJCIRQSSSA-N
MW592.85 g/mol
LogP6.29
Rot. Bonds9

About [(1R,2S,3R,4R,7R,8R,11S,14R)-4-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate

[(1R,2S,3R,4R,7R,8R,11S,14R)-4-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate (PubChem CID 11541650) has the molecular formula C32H52O8Si and a molecular weight of 592.85 g/mol. Its IUPAC name is [(1R,2S,3R,4R,7R,8R,11S,14R)-4-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,7R,8R,11S,14R)-4-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
PubChem CID11541650
Molecular FormulaC32H52O8Si
Molecular Weight592.85 g/mol
Exact Mass592.34
IUPAC Name[(1R,2S,3R,4R,7R,8R,11S,14R)-4-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
SMILESC=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@](C)(O[Si](CC)(CC)CC)CC[C@@H]1OC(C)=O
InChIInChI=1S/C32H52O8Si/c1-12-41(13-2,14-3)40-32(11)16-15-24(36-21(6)33)19(4)17-25-27-20(5)18-26(37-22(7)34)29(28(27)30(32)38-25)31(9,10)39-23(8)35/h18,24-30H,4,12-17H2,1-3,5-11H3/t24-,25+,26+,27+,28-,29-,30+,32+/m0/s1
InChIKeyYBLLFINGVQYTTK-ZJCIRQSSSA-N
XLogP6.29
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.85
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,4R,7R,8R,11S,14R)-4-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate with MolForge

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Related Compounds

[(1R,2R,3S,5S,8R,9R,12R,13R,14S)-12-acetyloxy-13-(2-acetyloxypropan-2-yl)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-10-en-3-yl] acetate
CID 71467208
[(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-10,14-dimethyl-6-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-10-en-4-yl] acetate
CID 102458560
[(1R,2S,3R,4R,7R,8R,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-10,14-dimethyl-6-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-10-en-4-yl] acetate
CID 162864024
[(1R,2R,5S,6R,7S,8R,9R,10S,12Z)-5-acetyloxy-9-hydroxy-6-(2-hydroxypropan-2-yl)-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate
CID 102458565
methyl (1R,2S,3R,4R,7R,8R,10Z,14R)-6,10,14-trimethyl-4-phenylmethoxy-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-diene-3-carboxylate
CID 11398609
[(1R,2S,3S,7S,8R,10E,14R)-3-(2-acetyloxypropan-2-yl)-10-(hydroxymethyl)-6,14-dimethyl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadeca-4,10-dien-4-yl] acetate
CID 101391506
[5-acetyloxy-6-(2-acetyloxypropan-2-yl)-9-hydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-10-yl] acetate
CID 78077303
[(1R,2R,5R,6R,7S,8R,9R,10S)-5-acetyloxy-6-(2-acetyloxypropan-2-yl)-9-hydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-10-yl] acetate
CID 163023898
[(1R,2R,5R,6R,7S,8R,9R,10S,12Z)-5-acetyloxy-6-(2-acetyloxypropan-2-yl)-9-hydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-10-yl] acetate
CID 102458559
(1R,2R,3R,7R,8R,10S,11S,14R)-6,10,14-trimethyl-3-propan-2-yl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,11-diol
CID 102147841
[(1R,2R,5S,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-5-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] acetate
CID 163113463
[(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 101345065

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,7R,8R,11S,14R)-4-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate?
The IUPAC name of [(1R,2S,3R,4R,7R,8R,11S,14R)-4-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate (CID 11541650) is [(1R,2S,3R,4R,7R,8R,11S,14R)-4-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate.
What is the SMILES notation for [(1R,2S,3R,4R,7R,8R,11S,14R)-4-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate?
The canonical SMILES for [(1R,2S,3R,4R,7R,8R,11S,14R)-4-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate is C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@](C)(O[Si](CC)(CC)CC)CC[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,3R,4R,7R,8R,11S,14R)-4-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate?
The InChIKey is YBLLFINGVQYTTK-ZJCIRQSSSA-N. The full InChI is InChI=1S/C32H52O8Si/c1-12-41(13-2,14-3)40-32(11)16-15-24(36-21(6)33)19(4)17-25-27-20(5)18-26(37-22(7)34)29(28(27)30(32)38-25)31(9,10)39-23(8)35/h18,24-30H,4,12-17H2,1-3,5-11H3/t24-,25+,26+,27+,28-,29-,30+,32+/m0/s1.
What are the key properties of [(1R,2S,3R,4R,7R,8R,11S,14R)-4-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate?
[(1R,2S,3R,4R,7R,8R,11S,14R)-4-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate has a molecular weight of 592.85 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,7R,8R,11S,14R)-4-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,14-dimethyl-10-methylidene-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate is sourced from PubChem (CID 11541650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).