[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(3R)-4-oxohexan-3-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate

C37H64O8Si — CID 10876094

IUPAC[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(3R)-4-oxohexan-3-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate
SMILESCCC(=O)C(CC)[C@H]1O[C@@]2(C=C[C@@H](OC(C)=O)[C@]3(CC[C@@](C)([C@H]4CC[C@@](CC)(O[Si](CC)(CC)CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
InChIInChI=1S/C37H64O8Si/c1-12-29(30(39)13-2)33-25(7)24-26(8)36(42-33)21-19-32(41-28(10)38)37(44-36)23-22-34(11,43-37)31-18-20-35(14-3,27(9)40-31)45-46(15-4,16-5)17-6/h19,21,25-27,29,31-33H,12-18,20,22-24H2,1-11H3/t25-,26+,27-,29?,31+,32+,33-,34-,35+,36+,37-/m0/s1
InChIKeyLSUZUMMFSAVILU-HNOYHCPPSA-N
MW665.00 g/mol
LogP8.27
Rot. Bonds12

About [(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(3R)-4-oxohexan-3-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate

[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(3R)-4-oxohexan-3-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate (PubChem CID 10876094) has the molecular formula C37H64O8Si and a molecular weight of 665.00 g/mol. Its IUPAC name is [(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(3R)-4-oxohexan-3-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(3R)-4-oxohexan-3-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate
PubChem CID10876094
Molecular FormulaC37H64O8Si
Molecular Weight665.00 g/mol
Exact Mass664.44
IUPAC Name[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(3R)-4-oxohexan-3-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate
SMILESCCC(=O)C(CC)[C@H]1O[C@@]2(C=C[C@@H](OC(C)=O)[C@]3(CC[C@@](C)([C@H]4CC[C@@](CC)(O[Si](CC)(CC)CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
InChIInChI=1S/C37H64O8Si/c1-12-29(30(39)13-2)33-25(7)24-26(8)36(42-33)21-19-32(41-28(10)38)37(44-36)23-22-34(11,43-37)31-18-20-35(14-3,27(9)40-31)45-46(15-4,16-5)17-6/h19,21,25-27,29,31-33H,12-18,20,22-24H2,1-11H3/t25-,26+,27-,29?,31+,32+,33-,34-,35+,36+,37-/m0/s1
InChIKeyLSUZUMMFSAVILU-HNOYHCPPSA-N
XLogP8.27
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.00
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(3R)-4-oxohexan-3-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(3R)-4-oxohexan-3-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate?
The IUPAC name of [(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(3R)-4-oxohexan-3-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate (CID 10876094) is [(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(3R)-4-oxohexan-3-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate.
What is the SMILES notation for [(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(3R)-4-oxohexan-3-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate?
The canonical SMILES for [(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(3R)-4-oxohexan-3-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate is CCC(=O)C(CC)[C@H]1O[C@@]2(C=C[C@@H](OC(C)=O)[C@]3(CC[C@@](C)([C@H]4CC[C@@](CC)(O[Si](CC)(CC)CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.
What is the InChIKey of [(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(3R)-4-oxohexan-3-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate?
The InChIKey is LSUZUMMFSAVILU-HNOYHCPPSA-N. The full InChI is InChI=1S/C37H64O8Si/c1-12-29(30(39)13-2)33-25(7)24-26(8)36(42-33)21-19-32(41-28(10)38)37(44-36)23-22-34(11,43-37)31-18-20-35(14-3,27(9)40-31)45-46(15-4,16-5)17-6/h19,21,25-27,29,31-33H,12-18,20,22-24H2,1-11H3/t25-,26+,27-,29?,31+,32+,33-,34-,35+,36+,37-/m0/s1.
What are the key properties of [(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(3R)-4-oxohexan-3-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate?
[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(3R)-4-oxohexan-3-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate has a molecular weight of 665.00 g/mol, XLogP of 8.27, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(3R)-4-oxohexan-3-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-yl] acetate is sourced from PubChem (CID 10876094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).