(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-6-[(Z)-pent-3-enyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-ol

C33H62O6Si2 — CID 11262005

IUPAC(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-6-[(Z)-pent-3-enyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-ol
SMILESC/C=C\CC[C@@H]1O[C@@H]2C[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)C=C[C@H]3O[C@@]2(C)C[C@@]1(C)O
InChIInChI=1S/C33H62O6Si2/c1-15-16-17-18-26-31(8,34)23-33(10)27(37-26)21-25-24(38-33)19-20-32(9,39-41(13,14)30(5,6)7)28(36-25)22-35-40(11,12)29(2,3)4/h15-16,19-20,24-28,34H,17-18,21-23H2,1-14H3/b16-15-/t24-,25+,26+,27-,28-,31-,32+,33+/m1/s1
InChIKeyNLYSNLZNJFBOLC-ZZMJRSGYSA-N
MW611.03 g/mol
LogP7.92
Rot. Bonds8

About (1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-6-[(Z)-pent-3-enyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-ol

(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-6-[(Z)-pent-3-enyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-ol (PubChem CID 11262005) has the molecular formula C33H62O6Si2 and a molecular weight of 611.03 g/mol. Its IUPAC name is (1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-6-[(Z)-pent-3-enyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-ol.

Molecular Properties

Compound Name(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-6-[(Z)-pent-3-enyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-ol
PubChem CID11262005
Molecular FormulaC33H62O6Si2
Molecular Weight611.03 g/mol
Exact Mass610.41
IUPAC Name(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-6-[(Z)-pent-3-enyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-ol
SMILESC/C=C\CC[C@@H]1O[C@@H]2C[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)C=C[C@H]3O[C@@]2(C)C[C@@]1(C)O
InChIInChI=1S/C33H62O6Si2/c1-15-16-17-18-26-31(8,34)23-33(10)27(37-26)21-25-24(38-33)19-20-32(9,39-41(13,14)30(5,6)7)28(36-25)22-35-40(11,12)29(2,3)4/h15-16,19-20,24-28,34H,17-18,21-23H2,1-14H3/b16-15-/t24-,25+,26+,27-,28-,31-,32+,33+/m1/s1
InChIKeyNLYSNLZNJFBOLC-ZZMJRSGYSA-N
XLogP7.92
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.03
LogP ≤ 57.92
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 (1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-6-[(Z)-pent-3-enyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-6-[(Z)-pent-3-enyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-ol?
The IUPAC name of (1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-6-[(Z)-pent-3-enyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-ol (CID 11262005) is (1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-6-[(Z)-pent-3-enyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-ol.
What is the SMILES notation for (1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-6-[(Z)-pent-3-enyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-ol?
The canonical SMILES for (1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-6-[(Z)-pent-3-enyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-ol is C/C=C\CC[C@@H]1O[C@@H]2C[C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)C=C[C@H]3O[C@@]2(C)C[C@@]1(C)O.
What is the InChIKey of (1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-6-[(Z)-pent-3-enyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-ol?
The InChIKey is NLYSNLZNJFBOLC-ZZMJRSGYSA-N. The full InChI is InChI=1S/C33H62O6Si2/c1-15-16-17-18-26-31(8,34)23-33(10)27(37-26)21-25-24(38-33)19-20-32(9,39-41(13,14)30(5,6)7)28(36-25)22-35-40(11,12)29(2,3)4/h15-16,19-20,24-28,34H,17-18,21-23H2,1-14H3/b16-15-/t24-,25+,26+,27-,28-,31-,32+,33+/m1/s1.
What are the key properties of (1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-6-[(Z)-pent-3-enyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-ol?
(1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-6-[(Z)-pent-3-enyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-ol has a molecular weight of 611.03 g/mol, XLogP of 7.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,6S,8R,10S,12R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5,13-trimethyl-6-[(Z)-pent-3-enyl]-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-14-en-5-ol is sourced from PubChem (CID 11262005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).