(1S,3R,5S,6R,8S,10R,12S,13R)-6-ethenyl-6-methyl-13-tri(propan-2-yl)silyloxy-12-[2-tri(propan-2-yl)silyloxyethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol

C34H66O6Si2 — CID 11411046

IUPAC(1S,3R,5S,6R,8S,10R,12S,13R)-6-ethenyl-6-methyl-13-tri(propan-2-yl)silyloxy-12-[2-tri(propan-2-yl)silyloxyethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol
SMILESC=C[C@@]1(C)O[C@H]2C[C@H]3O[C@@H](CCO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H]3O[C@@H]2C[C@@H]1O
InChIInChI=1S/C34H66O6Si2/c1-15-34(14)33(35)20-30-31(39-34)18-28-29(38-30)19-32(40-42(24(8)9,25(10)11)26(12)13)27(37-28)16-17-36-41(21(2)3,22(4)5)23(6)7/h15,21-33,35H,1,16-20H2,2-14H3/t27-,28+,29-,30+,31-,32+,33-,34+/m0/s1
InChIKeySAVQHRNMBBAAEF-XRYPNADBSA-N
MW627.07 g/mol
LogP8.54
Rot. Bonds13

About (1S,3R,5S,6R,8S,10R,12S,13R)-6-ethenyl-6-methyl-13-tri(propan-2-yl)silyloxy-12-[2-tri(propan-2-yl)silyloxyethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol

(1S,3R,5S,6R,8S,10R,12S,13R)-6-ethenyl-6-methyl-13-tri(propan-2-yl)silyloxy-12-[2-tri(propan-2-yl)silyloxyethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol (PubChem CID 11411046) has the molecular formula C34H66O6Si2 and a molecular weight of 627.07 g/mol. Its IUPAC name is (1S,3R,5S,6R,8S,10R,12S,13R)-6-ethenyl-6-methyl-13-tri(propan-2-yl)silyloxy-12-[2-tri(propan-2-yl)silyloxyethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol.

Molecular Properties

Compound Name(1S,3R,5S,6R,8S,10R,12S,13R)-6-ethenyl-6-methyl-13-tri(propan-2-yl)silyloxy-12-[2-tri(propan-2-yl)silyloxyethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol
PubChem CID11411046
Molecular FormulaC34H66O6Si2
Molecular Weight627.07 g/mol
Exact Mass626.44
IUPAC Name(1S,3R,5S,6R,8S,10R,12S,13R)-6-ethenyl-6-methyl-13-tri(propan-2-yl)silyloxy-12-[2-tri(propan-2-yl)silyloxyethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol
SMILESC=C[C@@]1(C)O[C@H]2C[C@H]3O[C@@H](CCO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H]3O[C@@H]2C[C@@H]1O
InChIInChI=1S/C34H66O6Si2/c1-15-34(14)33(35)20-30-31(39-34)18-28-29(38-30)19-32(40-42(24(8)9,25(10)11)26(12)13)27(37-28)16-17-36-41(21(2)3,22(4)5)23(6)7/h15,21-33,35H,1,16-20H2,2-14H3/t27-,28+,29-,30+,31-,32+,33-,34+/m0/s1
InChIKeySAVQHRNMBBAAEF-XRYPNADBSA-N
XLogP8.54
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.07
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3R,5S,6R,8S,10R,12S,13R)-6-ethenyl-6-methyl-13-tri(propan-2-yl)silyloxy-12-[2-tri(propan-2-yl)silyloxyethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,6R,8S,10R,12S,13R)-6-ethenyl-6-methyl-13-tri(propan-2-yl)silyloxy-12-[2-tri(propan-2-yl)silyloxyethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol?
The IUPAC name of (1S,3R,5S,6R,8S,10R,12S,13R)-6-ethenyl-6-methyl-13-tri(propan-2-yl)silyloxy-12-[2-tri(propan-2-yl)silyloxyethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol (CID 11411046) is (1S,3R,5S,6R,8S,10R,12S,13R)-6-ethenyl-6-methyl-13-tri(propan-2-yl)silyloxy-12-[2-tri(propan-2-yl)silyloxyethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol.
What is the SMILES notation for (1S,3R,5S,6R,8S,10R,12S,13R)-6-ethenyl-6-methyl-13-tri(propan-2-yl)silyloxy-12-[2-tri(propan-2-yl)silyloxyethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol?
The canonical SMILES for (1S,3R,5S,6R,8S,10R,12S,13R)-6-ethenyl-6-methyl-13-tri(propan-2-yl)silyloxy-12-[2-tri(propan-2-yl)silyloxyethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol is C=C[C@@]1(C)O[C@H]2C[C@H]3O[C@@H](CCO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H]3O[C@@H]2C[C@@H]1O.
What is the InChIKey of (1S,3R,5S,6R,8S,10R,12S,13R)-6-ethenyl-6-methyl-13-tri(propan-2-yl)silyloxy-12-[2-tri(propan-2-yl)silyloxyethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol?
The InChIKey is SAVQHRNMBBAAEF-XRYPNADBSA-N. The full InChI is InChI=1S/C34H66O6Si2/c1-15-34(14)33(35)20-30-31(39-34)18-28-29(38-30)19-32(40-42(24(8)9,25(10)11)26(12)13)27(37-28)16-17-36-41(21(2)3,22(4)5)23(6)7/h15,21-33,35H,1,16-20H2,2-14H3/t27-,28+,29-,30+,31-,32+,33-,34+/m0/s1.
What are the key properties of (1S,3R,5S,6R,8S,10R,12S,13R)-6-ethenyl-6-methyl-13-tri(propan-2-yl)silyloxy-12-[2-tri(propan-2-yl)silyloxyethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol?
(1S,3R,5S,6R,8S,10R,12S,13R)-6-ethenyl-6-methyl-13-tri(propan-2-yl)silyloxy-12-[2-tri(propan-2-yl)silyloxyethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol has a molecular weight of 627.07 g/mol, XLogP of 8.54, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,6R,8S,10R,12S,13R)-6-ethenyl-6-methyl-13-tri(propan-2-yl)silyloxy-12-[2-tri(propan-2-yl)silyloxyethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol is sourced from PubChem (CID 11411046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).