(1S,3R,6R,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol

C41H78O7Si2 — CID 10700182

IUPAC(1S,3R,6R,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol
SMILESC=C[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CCCO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C41H78O7Si2/c1-16-37-40(14,42)21-19-33-34(45-37)20-22-41(15)38(46-33)25-35-39(47-41)36(48-50(29(8)9,30(10)11)31(12)13)24-32(44-35)18-17-23-43-49(26(2)3,27(4)5)28(6)7/h16,26-39,42H,1,17-25H2,2-15H3/t32-,33-,34+,35-,36+,37-,38+,39-,40-,41-/m1/s1
InChIKeyGZZJDTWUWZRRPW-UHHPGLJJSA-N
MW739.24 g/mol
LogP10.26
Rot. Bonds14

About (1S,3R,6R,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol

(1S,3R,6R,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol (PubChem CID 10700182) has the molecular formula C41H78O7Si2 and a molecular weight of 739.24 g/mol. Its IUPAC name is (1S,3R,6R,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol.

Molecular Properties

Compound Name(1S,3R,6R,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol
PubChem CID10700182
Molecular FormulaC41H78O7Si2
Molecular Weight739.24 g/mol
Exact Mass738.53
IUPAC Name(1S,3R,6R,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol
SMILESC=C[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CCCO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C41H78O7Si2/c1-16-37-40(14,42)21-19-33-34(45-37)20-22-41(15)38(46-33)25-35-39(47-41)36(48-50(29(8)9,30(10)11)31(12)13)24-32(44-35)18-17-23-43-49(26(2)3,27(4)5)28(6)7/h16,26-39,42H,1,17-25H2,2-15H3/t32-,33-,34+,35-,36+,37-,38+,39-,40-,41-/m1/s1
InChIKeyGZZJDTWUWZRRPW-UHHPGLJJSA-N
XLogP10.26
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.24
LogP ≤ 510.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (1S,3R,6R,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol?
The IUPAC name of (1S,3R,6R,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol (CID 10700182) is (1S,3R,6R,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol.
What is the SMILES notation for (1S,3R,6R,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol?
The canonical SMILES for (1S,3R,6R,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol is C=C[C@H]1O[C@H]2CC[C@@]3(C)O[C@H]4[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](CCCO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]4C[C@@H]3O[C@@H]2CC[C@@]1(C)O.
What is the InChIKey of (1S,3R,6R,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol?
The InChIKey is GZZJDTWUWZRRPW-UHHPGLJJSA-N. The full InChI is InChI=1S/C41H78O7Si2/c1-16-37-40(14,42)21-19-33-34(45-37)20-22-41(15)38(46-33)25-35-39(47-41)36(48-50(29(8)9,30(10)11)31(12)13)24-32(44-35)18-17-23-43-49(26(2)3,27(4)5)28(6)7/h16,26-39,42H,1,17-25H2,2-15H3/t32-,33-,34+,35-,36+,37-,38+,39-,40-,41-/m1/s1.
What are the key properties of (1S,3R,6R,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol?
(1S,3R,6R,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol has a molecular weight of 739.24 g/mol, XLogP of 10.26, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,7R,9S,12R,14R,15S,17R,19R)-7-ethenyl-6,12-dimethyl-15-tri(propan-2-yl)silyloxy-17-[3-tri(propan-2-yl)silyloxypropyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-ol is sourced from PubChem (CID 10700182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).