(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(2S)-1-triethylsilyloxybutan-2-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-ol

C39H74O7Si2 — CID 10897839

IUPAC(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(2S)-1-triethylsilyloxybutan-2-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-ol
SMILESCC[C@@H](CO[Si](CC)(CC)CC)[C@H]1O[C@@]2(C=C[C@@H](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/C39H74O7Si2/c1-13-32(28-41-47(15-3,16-4)17-5)35-29(9)27-30(10)38(43-35)24-21-33(40)39(45-38)26-25-36(12,44-39)34-22-23-37(14-2,31(11)42-34)46-48(18-6,19-7)20-8/h21,24,29-35,40H,13-20,22-23,25-28H2,1-12H3/t29-,30+,31-,32-,33+,34+,35-,36-,37+,38+,39+/m0/s1
InChIKeyUUNINYVNSNGNKE-SIRBTQJGSA-N
MW711.19 g/mol
LogP9.74
Rot. Bonds15

About (3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(2S)-1-triethylsilyloxybutan-2-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-ol

(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(2S)-1-triethylsilyloxybutan-2-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-ol (PubChem CID 10897839) has the molecular formula C39H74O7Si2 and a molecular weight of 711.19 g/mol. Its IUPAC name is (3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(2S)-1-triethylsilyloxybutan-2-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-ol.

Molecular Properties

Compound Name(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(2S)-1-triethylsilyloxybutan-2-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-ol
PubChem CID10897839
Molecular FormulaC39H74O7Si2
Molecular Weight711.19 g/mol
Exact Mass710.50
IUPAC Name(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(2S)-1-triethylsilyloxybutan-2-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-ol
SMILESCC[C@@H](CO[Si](CC)(CC)CC)[C@H]1O[C@@]2(C=C[C@@H](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/C39H74O7Si2/c1-13-32(28-41-47(15-3,16-4)17-5)35-29(9)27-30(10)38(43-35)24-21-33(40)39(45-38)26-25-36(12,44-39)34-22-23-37(14-2,31(11)42-34)46-48(18-6,19-7)20-8/h21,24,29-35,40H,13-20,22-23,25-28H2,1-12H3/t29-,30+,31-,32-,33+,34+,35-,36-,37+,38+,39+/m0/s1
InChIKeyUUNINYVNSNGNKE-SIRBTQJGSA-N
XLogP9.74
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.19
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(2S)-1-triethylsilyloxybutan-2-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(2S)-1-triethylsilyloxybutan-2-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-ol?
The IUPAC name of (3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(2S)-1-triethylsilyloxybutan-2-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-ol (CID 10897839) is (3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(2S)-1-triethylsilyloxybutan-2-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-ol.
What is the SMILES notation for (3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(2S)-1-triethylsilyloxybutan-2-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-ol?
The canonical SMILES for (3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(2S)-1-triethylsilyloxybutan-2-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-ol is CC[C@@H](CO[Si](CC)(CC)CC)[C@H]1O[C@@]2(C=C[C@@H](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,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(2S)-1-triethylsilyloxybutan-2-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-ol?
The InChIKey is UUNINYVNSNGNKE-SIRBTQJGSA-N. The full InChI is InChI=1S/C39H74O7Si2/c1-13-32(28-41-47(15-3,16-4)17-5)35-29(9)27-30(10)38(43-35)24-21-33(40)39(45-38)26-25-36(12,44-39)34-22-23-37(14-2,31(11)42-34)46-48(18-6,19-7)20-8/h21,24,29-35,40H,13-20,22-23,25-28H2,1-12H3/t29-,30+,31-,32-,33+,34+,35-,36-,37+,38+,39+/m0/s1.
What are the key properties of (3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(2S)-1-triethylsilyloxybutan-2-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-ol?
(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(2S)-1-triethylsilyloxybutan-2-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-ol has a molecular weight of 711.19 g/mol, XLogP of 9.74, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-6-methyl-5-triethylsilyloxyoxan-2-yl]-3,10,12-trimethyl-9-[(2S)-1-triethylsilyloxybutan-2-yl]-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-15-ol is sourced from PubChem (CID 10897839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).