(Z)-4-[(4S,5S)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal

C30H40O4Si — CID 122386118

IUPAC(Z)-4-[(4S,5S)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal
SMILESCC1(C)O[C@@H](C/C=C\C=O)[C@H](C/C=C\CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C30H40O4Si/c1-29(2,3)35(25-17-9-6-10-18-25,26-19-11-7-12-20-26)32-24-16-8-13-21-27-28(22-14-15-23-31)34-30(4,5)33-27/h6-15,17-20,23,27-28H,16,21-22,24H2,1-5H3/b13-8-,15-14-/t27-,28-/m0/s1
InChIKeyBNWYXGUXXQCOHE-JYXPVALWSA-N
MW492.73 g/mol
LogP5.56
Rot. Bonds11

About (Z)-4-[(4S,5S)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal

(Z)-4-[(4S,5S)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal (PubChem CID 122386118) has the molecular formula C30H40O4Si and a molecular weight of 492.73 g/mol. Its IUPAC name is (Z)-4-[(4S,5S)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal.

Molecular Properties

Compound Name(Z)-4-[(4S,5S)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal
PubChem CID122386118
Molecular FormulaC30H40O4Si
Molecular Weight492.73 g/mol
Exact Mass492.27
IUPAC Name(Z)-4-[(4S,5S)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal
SMILESCC1(C)O[C@@H](C/C=C\C=O)[C@H](C/C=C\CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C30H40O4Si/c1-29(2,3)35(25-17-9-6-10-18-25,26-19-11-7-12-20-26)32-24-16-8-13-21-27-28(22-14-15-23-31)34-30(4,5)33-27/h6-15,17-20,23,27-28H,16,21-22,24H2,1-5H3/b13-8-,15-14-/t27-,28-/m0/s1
InChIKeyBNWYXGUXXQCOHE-JYXPVALWSA-N
XLogP5.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.73
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[(4S,5S)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal with MolForge

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Related Compounds

(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
(E)-4-[tert-butyl(diphenyl)silyl]oxybut-2-enal
CID 10860332
tert-butyl-[(E)-6-iodohex-3-enoxy]-diphenylsilane
CID 11016054
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
(3aR,5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carbaldehyde
CID 140772714
(3R,6E,10E)-1-[tert-butyl(diphenyl)silyl]oxy-13-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]trideca-6,10-dien-3-ol
CID 11814564
[(4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methanol
CID 102393035
[(3aR,6R,6aR)-2,2,4,4-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 135012265
tert-butyl-[(E)-6-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3-(methoxymethoxy)hex-4-enoxy]-diphenylsilane
CID 102500168
3-[3-[3-[tert-butyl(diphenyl)silyl]oxypropoxy]propoxy]propanal
CID 171538124
(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 73056658

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(4S,5S)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal?
The IUPAC name of (Z)-4-[(4S,5S)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal (CID 122386118) is (Z)-4-[(4S,5S)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal.
What is the SMILES notation for (Z)-4-[(4S,5S)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal?
The canonical SMILES for (Z)-4-[(4S,5S)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal is CC1(C)O[C@@H](C/C=C\C=O)[C@H](C/C=C\CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of (Z)-4-[(4S,5S)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal?
The InChIKey is BNWYXGUXXQCOHE-JYXPVALWSA-N. The full InChI is InChI=1S/C30H40O4Si/c1-29(2,3)35(25-17-9-6-10-18-25,26-19-11-7-12-20-26)32-24-16-8-13-21-27-28(22-14-15-23-31)34-30(4,5)33-27/h6-15,17-20,23,27-28H,16,21-22,24H2,1-5H3/b13-8-,15-14-/t27-,28-/m0/s1.
What are the key properties of (Z)-4-[(4S,5S)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal?
(Z)-4-[(4S,5S)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal has a molecular weight of 492.73 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(4S,5S)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal is sourced from PubChem (CID 122386118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).