(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-ethenyl-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol

C39H68O8Si — CID 91087124

IUPAC(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-ethenyl-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol
SMILESC=C[C@]1(C)O[C@@H]2C[C@H](C)C[C@@H]3O[C@@H]4[C@@H](C)[C@H](O)[C@@H]5OC6(CCCO6)[C@@H](C)[C@H](C)[C@H]5O[C@H]4C[C@H]3O[C@H]2C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C39H68O8Si/c1-13-38(12)33(47-48(21(2)3,22(4)5)23(6)7)20-30-31(45-38)18-24(8)17-28-29(42-30)19-32-35(43-28)26(10)34(40)37-36(44-32)25(9)27(11)39(46-37)15-14-16-41-39/h13,21-37,40H,1,14-20H2,2-12H3/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33-,34+,35-,36-,37+,38+,39?/m1/s1
InChIKeyYNRVWNTVUDLVDK-ZROUGZAPSA-N
MW693.05 g/mol
LogP7.56
Rot. Bonds6

About (1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-ethenyl-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol

(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-ethenyl-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol (PubChem CID 91087124) has the molecular formula C39H68O8Si and a molecular weight of 693.05 g/mol. Its IUPAC name is (1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-ethenyl-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol.

Molecular Properties

Compound Name(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-ethenyl-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol
PubChem CID91087124
Molecular FormulaC39H68O8Si
Molecular Weight693.05 g/mol
Exact Mass692.47
IUPAC Name(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-ethenyl-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol
SMILESC=C[C@]1(C)O[C@@H]2C[C@H](C)C[C@@H]3O[C@@H]4[C@@H](C)[C@H](O)[C@@H]5OC6(CCCO6)[C@@H](C)[C@H](C)[C@H]5O[C@H]4C[C@H]3O[C@H]2C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C39H68O8Si/c1-13-38(12)33(47-48(21(2)3,22(4)5)23(6)7)20-30-31(45-38)18-24(8)17-28-29(42-30)19-32-35(43-28)26(10)34(40)37-36(44-32)25(9)27(11)39(46-37)15-14-16-41-39/h13,21-37,40H,1,14-20H2,2-12H3/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33-,34+,35-,36-,37+,38+,39?/m1/s1
InChIKeyYNRVWNTVUDLVDK-ZROUGZAPSA-N
XLogP7.56
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.05
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-ethenyl-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-ethenyl-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol?
The IUPAC name of (1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-ethenyl-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol (CID 91087124) is (1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-ethenyl-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol.
What is the SMILES notation for (1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-ethenyl-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol?
The canonical SMILES for (1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-ethenyl-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol is C=C[C@]1(C)O[C@@H]2C[C@H](C)C[C@@H]3O[C@@H]4[C@@H](C)[C@H](O)[C@@H]5OC6(CCCO6)[C@@H](C)[C@H](C)[C@H]5O[C@H]4C[C@H]3O[C@H]2C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-ethenyl-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol?
The InChIKey is YNRVWNTVUDLVDK-ZROUGZAPSA-N. The full InChI is InChI=1S/C39H68O8Si/c1-13-38(12)33(47-48(21(2)3,22(4)5)23(6)7)20-30-31(45-38)18-24(8)17-28-29(42-30)19-32-35(43-28)26(10)34(40)37-36(44-32)25(9)27(11)39(46-37)15-14-16-41-39/h13,21-37,40H,1,14-20H2,2-12H3/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33-,34+,35-,36-,37+,38+,39?/m1/s1.
What are the key properties of (1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-ethenyl-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol?
(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-ethenyl-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol has a molecular weight of 693.05 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-21-ethenyl-6,7,12,17,21-pentamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-11-ol is sourced from PubChem (CID 91087124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).