(3R)-3-[(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-6,7,11,12,17,21-hexamethyl-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]-21-yl]butanal

C42H74O8Si — CID 91349013

IUPAC(3R)-3-[(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-6,7,11,12,17,21-hexamethyl-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]-21-yl]butanal
SMILESCC(C)[Si](O[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]5[C@@H](C)[C@H](C)C6(CCCO6)O[C@H]5[C@@H](C)[C@H](C)[C@H]4O[C@H]3C[C@@H](C)C[C@H]2O[C@@]1(C)[C@H](C)CC=O)(C(C)C)C(C)C
InChIInChI=1S/C42H74O8Si/c1-23(2)51(24(3)4,25(5)6)50-37-22-34-35(48-41(37,13)27(8)15-17-43)20-26(7)19-32-33(45-34)21-36-38(46-32)28(9)29(10)40-39(47-36)30(11)31(12)42(49-40)16-14-18-44-42/h17,23-40H,14-16,18-22H2,1-13H3/t26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36+,37-,38-,39-,40+,41+,42?/m1/s1
InChIKeyKZENBTNDCBHVQS-YAVXEVMMSA-N
MW735.13 g/mol
LogP8.88
Rot. Bonds8

About (3R)-3-[(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-6,7,11,12,17,21-hexamethyl-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]-21-yl]butanal

(3R)-3-[(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-6,7,11,12,17,21-hexamethyl-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]-21-yl]butanal (PubChem CID 91349013) has the molecular formula C42H74O8Si and a molecular weight of 735.13 g/mol. Its IUPAC name is (3R)-3-[(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-6,7,11,12,17,21-hexamethyl-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]-21-yl]butanal.

Molecular Properties

Compound Name(3R)-3-[(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-6,7,11,12,17,21-hexamethyl-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]-21-yl]butanal
PubChem CID91349013
Molecular FormulaC42H74O8Si
Molecular Weight735.13 g/mol
Exact Mass734.52
IUPAC Name(3R)-3-[(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-6,7,11,12,17,21-hexamethyl-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]-21-yl]butanal
SMILESCC(C)[Si](O[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]5[C@@H](C)[C@H](C)C6(CCCO6)O[C@H]5[C@@H](C)[C@H](C)[C@H]4O[C@H]3C[C@@H](C)C[C@H]2O[C@@]1(C)[C@H](C)CC=O)(C(C)C)C(C)C
InChIInChI=1S/C42H74O8Si/c1-23(2)51(24(3)4,25(5)6)50-37-22-34-35(48-41(37,13)27(8)15-17-43)20-26(7)19-32-33(45-34)21-36-38(46-32)28(9)29(10)40-39(47-36)30(11)31(12)42(49-40)16-14-18-44-42/h17,23-40H,14-16,18-22H2,1-13H3/t26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36+,37-,38-,39-,40+,41+,42?/m1/s1
InChIKeyKZENBTNDCBHVQS-YAVXEVMMSA-N
XLogP8.88
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.13
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R)-3-[(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-6,7,11,12,17,21-hexamethyl-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]-21-yl]butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-6,7,11,12,17,21-hexamethyl-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]-21-yl]butanal
CID 60007591
3-[(1S,3R,6S,7R,9S,12R,14R,15S,17R,19R)-17-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-15-(methoxymethoxy)-6,12-dimethyl-6-trimethylsilyloxy-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-7-yl]propanal
CID 11399523
(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2-oxo-1,3-dioxolan-4-yl]-5-methoxyhexanal
CID 25223240

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-6,7,11,12,17,21-hexamethyl-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]-21-yl]butanal?
The IUPAC name of (3R)-3-[(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-6,7,11,12,17,21-hexamethyl-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]-21-yl]butanal (CID 91349013) is (3R)-3-[(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-6,7,11,12,17,21-hexamethyl-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]-21-yl]butanal.
What is the SMILES notation for (3R)-3-[(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-6,7,11,12,17,21-hexamethyl-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]-21-yl]butanal?
The canonical SMILES for (3R)-3-[(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-6,7,11,12,17,21-hexamethyl-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]-21-yl]butanal is CC(C)[Si](O[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]5[C@@H](C)[C@H](C)C6(CCCO6)O[C@H]5[C@@H](C)[C@H](C)[C@H]4O[C@H]3C[C@@H](C)C[C@H]2O[C@@]1(C)[C@H](C)CC=O)(C(C)C)C(C)C.
What is the InChIKey of (3R)-3-[(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-6,7,11,12,17,21-hexamethyl-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]-21-yl]butanal?
The InChIKey is KZENBTNDCBHVQS-YAVXEVMMSA-N. The full InChI is InChI=1S/C42H74O8Si/c1-23(2)51(24(3)4,25(5)6)50-37-22-34-35(48-41(37,13)27(8)15-17-43)20-26(7)19-32-33(45-34)21-36-38(46-32)28(9)29(10)40-39(47-36)30(11)31(12)42(49-40)16-14-18-44-42/h17,23-40H,14-16,18-22H2,1-13H3/t26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36+,37-,38-,39-,40+,41+,42?/m1/s1.
What are the key properties of (3R)-3-[(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-6,7,11,12,17,21-hexamethyl-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]-21-yl]butanal?
(3R)-3-[(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-6,7,11,12,17,21-hexamethyl-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]-21-yl]butanal has a molecular weight of 735.13 g/mol, XLogP of 8.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1R,3S,5R,6S,7S,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-6,7,11,12,17,21-hexamethyl-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]-21-yl]butanal is sourced from PubChem (CID 91349013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).