1-[(4S,6S)-6-[(3S)-3-[tert-butyl(diphenyl)silyl]oxyhexyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-one

C33H48O4Si — CID 134835889

IUPAC1-[(4S,6S)-6-[(3S)-3-[tert-butyl(diphenyl)silyl]oxyhexyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-one
SMILESC=CCC(=O)C[C@@H]1C[C@H](CC[C@H](CCC)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C33H48O4Si/c1-8-16-26(34)24-29-25-28(35-33(6,7)36-29)23-22-27(17-9-2)37-38(32(3,4)5,30-18-12-10-13-19-30)31-20-14-11-15-21-31/h8,10-15,18-21,27-29H,1,9,16-17,22-25H2,2-7H3/t27-,28-,29+/m0/s1
InChIKeyXXMIVWUAHMKYOR-YTCPBCGMSA-N
MW536.83 g/mol
LogP6.96
Rot. Bonds13

About 1-[(4S,6S)-6-[(3S)-3-[tert-butyl(diphenyl)silyl]oxyhexyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-one

1-[(4S,6S)-6-[(3S)-3-[tert-butyl(diphenyl)silyl]oxyhexyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-one (PubChem CID 134835889) has the molecular formula C33H48O4Si and a molecular weight of 536.83 g/mol. Its IUPAC name is 1-[(4S,6S)-6-[(3S)-3-[tert-butyl(diphenyl)silyl]oxyhexyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-one.

Molecular Properties

Compound Name1-[(4S,6S)-6-[(3S)-3-[tert-butyl(diphenyl)silyl]oxyhexyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-one
PubChem CID134835889
Molecular FormulaC33H48O4Si
Molecular Weight536.83 g/mol
Exact Mass536.33
IUPAC Name1-[(4S,6S)-6-[(3S)-3-[tert-butyl(diphenyl)silyl]oxyhexyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-one
SMILESC=CCC(=O)C[C@@H]1C[C@H](CC[C@H](CCC)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C33H48O4Si/c1-8-16-26(34)24-29-25-28(35-33(6,7)36-29)23-22-27(17-9-2)37-38(32(3,4)5,30-18-12-10-13-19-30)31-20-14-11-15-21-31/h8,10-15,18-21,27-29H,1,9,16-17,22-25H2,2-7H3/t27-,28-,29+/m0/s1
InChIKeyXXMIVWUAHMKYOR-YTCPBCGMSA-N
XLogP6.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.83
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4S,6S)-6-[(3S)-3-[tert-butyl(diphenyl)silyl]oxyhexyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-one 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

3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one
CID 14569029
(3R)-4-[(2S,6R)-6-[(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid
CID 89570696
(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanal
CID 16098127
(3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 10721159
5-[3-[Tert-butyl(diphenyl)silyl]oxyhepta-5,6-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10885503
(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxan-2-yl]butanoic acid
CID 11786219
1,11-Bis[[tert-butyl(dimethyl)silyl]oxy]-13-[tert-butyl(diphenyl)silyl]oxy-8-triethylsilyloxytridecan-5-one
CID 21583598
(2S,6R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-[(2S)-2-methoxy-3-[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]propyl]oxan-4-one
CID 24741273
6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-4-methoxymethoxy-tetrahydro-pyran-2-one
CID 46844246
{6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-4-methoxymethoxy-tetrahydro-pyran-2-yl}-acetaldehyde
CID 46844367
(4S,6S)-4-((tert-Butyldimethylsilyl)oxy)-6-(2-((tert-butyldiphenylsilyl)oxy)ethyl)tetrahydro-2H-pyran-2-one
CID 71489605
2-((2R,4S,6S)-4-((tert-Butyldimethylsilyl)oxy-6-(2-((tert-butyldiphenylsilyl)oxy)ethyl)tetrahydro-2H-pyran-2-yl)acetic acid
CID 71489704

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,6S)-6-[(3S)-3-[tert-butyl(diphenyl)silyl]oxyhexyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-one?
The IUPAC name of 1-[(4S,6S)-6-[(3S)-3-[tert-butyl(diphenyl)silyl]oxyhexyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-one (CID 134835889) is 1-[(4S,6S)-6-[(3S)-3-[tert-butyl(diphenyl)silyl]oxyhexyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-one.
What is the SMILES notation for 1-[(4S,6S)-6-[(3S)-3-[tert-butyl(diphenyl)silyl]oxyhexyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-one?
The canonical SMILES for 1-[(4S,6S)-6-[(3S)-3-[tert-butyl(diphenyl)silyl]oxyhexyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-one is C=CCC(=O)C[C@@H]1C[C@H](CC[C@H](CCC)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of 1-[(4S,6S)-6-[(3S)-3-[tert-butyl(diphenyl)silyl]oxyhexyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-one?
The InChIKey is XXMIVWUAHMKYOR-YTCPBCGMSA-N. The full InChI is InChI=1S/C33H48O4Si/c1-8-16-26(34)24-29-25-28(35-33(6,7)36-29)23-22-27(17-9-2)37-38(32(3,4)5,30-18-12-10-13-19-30)31-20-14-11-15-21-31/h8,10-15,18-21,27-29H,1,9,16-17,22-25H2,2-7H3/t27-,28-,29+/m0/s1.
What are the key properties of 1-[(4S,6S)-6-[(3S)-3-[tert-butyl(diphenyl)silyl]oxyhexyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-one?
1-[(4S,6S)-6-[(3S)-3-[tert-butyl(diphenyl)silyl]oxyhexyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-one has a molecular weight of 536.83 g/mol, XLogP of 6.96, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,6S)-6-[(3S)-3-[tert-butyl(diphenyl)silyl]oxyhexyl]-2,2-dimethyl-1,3-dioxan-4-yl]pent-4-en-2-one is sourced from PubChem (CID 134835889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).