(1R,3R,4S,6R,8R,10S,12R,13S)-12-ethenyl-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol

C36H70O6Si2 — CID 10908461

IUPAC(1R,3R,4S,6R,8R,10S,12R,13S)-12-ethenyl-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
SMILESC=C[C@H]1O[C@H]2C[C@H]3O[C@H](CCCO[Si](C(C)C)(C(C)C)C(C)C)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]3O[C@]2(C)CC[C@@H]1O
InChIInChI=1S/C36H70O6Si2/c1-15-31-30(37)18-19-36(14)34(40-31)22-32-35(41-36)33(42-44(26(8)9,27(10)11)28(12)13)21-29(39-32)17-16-20-38-43(23(2)3,24(4)5)25(6)7/h15,23-35,37H,1,16-22H2,2-14H3/t29-,30+,31-,32-,33+,34+,35-,36-/m1/s1
InChIKeyMXJJYPXJMWYRBS-FJIWXNQSSA-N
MW655.12 g/mol
LogP9.32
Rot. Bonds14

About (1R,3R,4S,6R,8R,10S,12R,13S)-12-ethenyl-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol

(1R,3R,4S,6R,8R,10S,12R,13S)-12-ethenyl-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol (PubChem CID 10908461) has the molecular formula C36H70O6Si2 and a molecular weight of 655.12 g/mol. Its IUPAC name is (1R,3R,4S,6R,8R,10S,12R,13S)-12-ethenyl-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol.

Molecular Properties

Compound Name(1R,3R,4S,6R,8R,10S,12R,13S)-12-ethenyl-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
PubChem CID10908461
Molecular FormulaC36H70O6Si2
Molecular Weight655.12 g/mol
Exact Mass654.47
IUPAC Name(1R,3R,4S,6R,8R,10S,12R,13S)-12-ethenyl-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
SMILESC=C[C@H]1O[C@H]2C[C@H]3O[C@H](CCCO[Si](C(C)C)(C(C)C)C(C)C)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]3O[C@]2(C)CC[C@@H]1O
InChIInChI=1S/C36H70O6Si2/c1-15-31-30(37)18-19-36(14)34(40-31)22-32-35(41-36)33(42-44(26(8)9,27(10)11)28(12)13)21-29(39-32)17-16-20-38-43(23(2)3,24(4)5)25(6)7/h15,23-35,37H,1,16-22H2,2-14H3/t29-,30+,31-,32-,33+,34+,35-,36-/m1/s1
InChIKeyMXJJYPXJMWYRBS-FJIWXNQSSA-N
XLogP9.32
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.12
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3R,4S,6R,8R,10S,12R,13S)-12-ethenyl-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,6R,8R,10S,12R,13S)-12-ethenyl-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol?
The IUPAC name of (1R,3R,4S,6R,8R,10S,12R,13S)-12-ethenyl-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol (CID 10908461) is (1R,3R,4S,6R,8R,10S,12R,13S)-12-ethenyl-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol.
What is the SMILES notation for (1R,3R,4S,6R,8R,10S,12R,13S)-12-ethenyl-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol?
The canonical SMILES for (1R,3R,4S,6R,8R,10S,12R,13S)-12-ethenyl-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol is C=C[C@H]1O[C@H]2C[C@H]3O[C@H](CCCO[Si](C(C)C)(C(C)C)C(C)C)C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]3O[C@]2(C)CC[C@@H]1O.
What is the InChIKey of (1R,3R,4S,6R,8R,10S,12R,13S)-12-ethenyl-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol?
The InChIKey is MXJJYPXJMWYRBS-FJIWXNQSSA-N. The full InChI is InChI=1S/C36H70O6Si2/c1-15-31-30(37)18-19-36(14)34(40-31)22-32-35(41-36)33(42-44(26(8)9,27(10)11)28(12)13)21-29(39-32)17-16-20-38-43(23(2)3,24(4)5)25(6)7/h15,23-35,37H,1,16-22H2,2-14H3/t29-,30+,31-,32-,33+,34+,35-,36-/m1/s1.
What are the key properties of (1R,3R,4S,6R,8R,10S,12R,13S)-12-ethenyl-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol?
(1R,3R,4S,6R,8R,10S,12R,13S)-12-ethenyl-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol has a molecular weight of 655.12 g/mol, XLogP of 9.32, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,6R,8R,10S,12R,13S)-12-ethenyl-1-methyl-4-tri(propan-2-yl)silyloxy-6-[3-tri(propan-2-yl)silyloxypropyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol is sourced from PubChem (CID 10908461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).