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

C44H78O7Si — CID 59378811

IUPAC[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-pent-4-en-2-ylspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane
SMILESC=CCC(C)[C@]1(C)O[C@@H]2C[C@H](C)C[C@@H]3O[C@@H]4[C@@H](C)[C@H](C)[C@@H]5O[C@]6(C[C@H](C)CO6)[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/C44H78O7Si/c1-16-17-29(10)43(15)39(51-52(24(2)3,25(4)5)26(6)7)21-36-37(49-43)19-27(8)18-34-35(46-36)20-38-40(47-34)30(11)31(12)42-41(48-38)32(13)33(14)44(50-42)22-28(9)23-45-44/h16,24-42H,1,17-23H2,2-15H3/t27-,28+,29?,30+,31+,32+,33+,34+,35-,36+,37-,38+,39-,40-,41-,42+,43+,44-/m1/s1
InChIKeyFNXVKBYAHYQIKT-RQHYPOIFSA-N
MW747.19 g/mol
LogP10.11
Rot. Bonds8

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

[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-pent-4-en-2-ylspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane (PubChem CID 59378811) has the molecular formula C44H78O7Si and a molecular weight of 747.19 g/mol. Its IUPAC name is [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-pent-4-en-2-ylspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-pent-4-en-2-ylspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane
PubChem CID59378811
Molecular FormulaC44H78O7Si
Molecular Weight747.19 g/mol
Exact Mass746.55
IUPAC Name[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-pent-4-en-2-ylspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane
SMILESC=CCC(C)[C@]1(C)O[C@@H]2C[C@H](C)C[C@@H]3O[C@@H]4[C@@H](C)[C@H](C)[C@@H]5O[C@]6(C[C@H](C)CO6)[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/C44H78O7Si/c1-16-17-29(10)43(15)39(51-52(24(2)3,25(4)5)26(6)7)21-36-37(49-43)19-27(8)18-34-35(46-36)20-38-40(47-34)30(11)31(12)42-41(48-38)32(13)33(14)44(50-42)22-28(9)23-45-44/h16,24-42H,1,17-23H2,2-15H3/t27-,28+,29?,30+,31+,32+,33+,34+,35-,36+,37-,38+,39-,40-,41-,42+,43+,44-/m1/s1
InChIKeyFNXVKBYAHYQIKT-RQHYPOIFSA-N
XLogP10.11
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.19
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-pent-4-en-2-ylspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-pent-4-en-2-ylspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane (CID 59378811) is [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-pent-4-en-2-ylspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-pent-4-en-2-ylspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-pent-4-en-2-ylspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane is C=CCC(C)[C@]1(C)O[C@@H]2C[C@H](C)C[C@@H]3O[C@@H]4[C@@H](C)[C@H](C)[C@@H]5O[C@]6(C[C@H](C)CO6)[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,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-pent-4-en-2-ylspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is FNXVKBYAHYQIKT-RQHYPOIFSA-N. The full InChI is InChI=1S/C44H78O7Si/c1-16-17-29(10)43(15)39(51-52(24(2)3,25(4)5)26(6)7)21-36-37(49-43)19-27(8)18-34-35(46-36)20-38-40(47-34)30(11)31(12)42-41(48-38)32(13)33(14)44(50-42)22-28(9)23-45-44/h16,24-42H,1,17-23H2,2-15H3/t27-,28+,29?,30+,31+,32+,33+,34+,35-,36+,37-,38+,39-,40-,41-,42+,43+,44-/m1/s1.
What are the key properties of [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-pent-4-en-2-ylspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane?
[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-pent-4-en-2-ylspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 747.19 g/mol, XLogP of 10.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-pent-4-en-2-ylspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 59378811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).