(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R,9R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-9-(1-ethoxyethoxy)-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-4-yl]butanal

C37H72O8Si2 — CID 10887014

IUPAC(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R,9R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-9-(1-ethoxyethoxy)-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-4-yl]butanal
SMILESCCOC(C)O[C@H]1CO[C@@]2(C[C@@H]([C@@H](C)[C@@H](C=O)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)[C@@H](/C=C(\C)C[C@H](C)CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C37H72O8Si2/c1-18-39-29(5)42-31-21-30(20-26(2)19-27(3)24-41-46(14,15)34(6,7)8)37(40-25-31)22-32(43-36(12,13)45-37)28(4)33(23-38)44-47(16,17)35(9,10)11/h20,23,27-33H,18-19,21-22,24-25H2,1-17H3/b26-20+/t27-,28+,29?,30-,31+,32-,33+,37+/m0/s1
InChIKeySBWZTNRBUJZPKQ-BINXOJTPSA-N
MW701.15 g/mol
LogP9.25
Rot. Bonds15

About (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R,9R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-9-(1-ethoxyethoxy)-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-4-yl]butanal

(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R,9R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-9-(1-ethoxyethoxy)-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-4-yl]butanal (PubChem CID 10887014) has the molecular formula C37H72O8Si2 and a molecular weight of 701.15 g/mol. Its IUPAC name is (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R,9R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-9-(1-ethoxyethoxy)-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-4-yl]butanal.

Molecular Properties

Compound Name(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R,9R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-9-(1-ethoxyethoxy)-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-4-yl]butanal
PubChem CID10887014
Molecular FormulaC37H72O8Si2
Molecular Weight701.15 g/mol
Exact Mass700.48
IUPAC Name(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R,9R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-9-(1-ethoxyethoxy)-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-4-yl]butanal
SMILESCCOC(C)O[C@H]1CO[C@@]2(C[C@@H]([C@@H](C)[C@@H](C=O)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)[C@@H](/C=C(\C)C[C@H](C)CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C37H72O8Si2/c1-18-39-29(5)42-31-21-30(20-26(2)19-27(3)24-41-46(14,15)34(6,7)8)37(40-25-31)22-32(43-36(12,13)45-37)28(4)33(23-38)44-47(16,17)35(9,10)11/h20,23,27-33H,18-19,21-22,24-25H2,1-17H3/b26-20+/t27-,28+,29?,30-,31+,32-,33+,37+/m0/s1
InChIKeySBWZTNRBUJZPKQ-BINXOJTPSA-N
XLogP9.25
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.15
LogP ≤ 59.25
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R,9R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-9-(1-ethoxyethoxy)-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-4-yl]butanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R,9R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-9-(1-ethoxyethoxy)-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-4-yl]butanal?
The IUPAC name of (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R,9R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-9-(1-ethoxyethoxy)-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-4-yl]butanal (CID 10887014) is (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R,9R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-9-(1-ethoxyethoxy)-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-4-yl]butanal.
What is the SMILES notation for (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R,9R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-9-(1-ethoxyethoxy)-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-4-yl]butanal?
The canonical SMILES for (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R,9R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-9-(1-ethoxyethoxy)-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-4-yl]butanal is CCOC(C)O[C@H]1CO[C@@]2(C[C@@H]([C@@H](C)[C@@H](C=O)O[Si](C)(C)C(C)(C)C)OC(C)(C)O2)[C@@H](/C=C(\C)C[C@H](C)CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R,9R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-9-(1-ethoxyethoxy)-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-4-yl]butanal?
The InChIKey is SBWZTNRBUJZPKQ-BINXOJTPSA-N. The full InChI is InChI=1S/C37H72O8Si2/c1-18-39-29(5)42-31-21-30(20-26(2)19-27(3)24-41-46(14,15)34(6,7)8)37(40-25-31)22-32(43-36(12,13)45-37)28(4)33(23-38)44-47(16,17)35(9,10)11/h20,23,27-33H,18-19,21-22,24-25H2,1-17H3/b26-20+/t27-,28+,29?,30-,31+,32-,33+,37+/m0/s1.
What are the key properties of (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R,9R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-9-(1-ethoxyethoxy)-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-4-yl]butanal?
(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R,9R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-9-(1-ethoxyethoxy)-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-4-yl]butanal has a molecular weight of 701.15 g/mol, XLogP of 9.25, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R,9R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-9-(1-ethoxyethoxy)-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-4-yl]butanal is sourced from PubChem (CID 10887014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).