(4R)-1-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-1,3-dithian-2-yl]-4-hydroxyhexan-2-one

C24H40O3S2Si — CID 134942541

IUPAC(4R)-1-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-1,3-dithian-2-yl]-4-hydroxyhexan-2-one
SMILESCC[C@@H](O)CC(=O)CC1(CCc2ccc(O[Si](C)(C)C(C)(C)C)cc2)SCCCS1
InChIInChI=1S/C24H40O3S2Si/c1-7-20(25)17-21(26)18-24(28-15-8-16-29-24)14-13-19-9-11-22(12-10-19)27-30(5,6)23(2,3)4/h9-12,20,25H,7-8,13-18H2,1-6H3/t20-/m1/s1
InChIKeyMQTMTVUAGJPBQL-HXUWFJFHSA-N
MW468.80 g/mol
LogP6.69
Rot. Bonds10

About (4R)-1-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-1,3-dithian-2-yl]-4-hydroxyhexan-2-one

(4R)-1-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-1,3-dithian-2-yl]-4-hydroxyhexan-2-one (PubChem CID 134942541) has the molecular formula C24H40O3S2Si and a molecular weight of 468.80 g/mol. Its IUPAC name is (4R)-1-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-1,3-dithian-2-yl]-4-hydroxyhexan-2-one.

Molecular Properties

Compound Name(4R)-1-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-1,3-dithian-2-yl]-4-hydroxyhexan-2-one
PubChem CID134942541
Molecular FormulaC24H40O3S2Si
Molecular Weight468.80 g/mol
Exact Mass468.22
IUPAC Name(4R)-1-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-1,3-dithian-2-yl]-4-hydroxyhexan-2-one
SMILESCC[C@@H](O)CC(=O)CC1(CCc2ccc(O[Si](C)(C)C(C)(C)C)cc2)SCCCS1
InChIInChI=1S/C24H40O3S2Si/c1-7-20(25)17-21(26)18-24(28-15-8-16-29-24)14-13-19-9-11-22(12-10-19)27-30(5,6)23(2,3)4/h9-12,20,25H,7-8,13-18H2,1-6H3/t20-/m1/s1
InChIKeyMQTMTVUAGJPBQL-HXUWFJFHSA-N
XLogP6.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.80
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanoate
CID 24755108
(E)-6-tripropylsilyloxy-7-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one
CID 24755174
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[2-(4-methoxyphenyl)ethyl]-1,3-dithian-2-yl]heptan-2-ol
CID 134833244
(E,6R)-6-tripropylsilyloxy-7-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one
CID 135013055
3-Tripropylsilyloxy-4-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]butanal
CID 135013214
3-[2-[4-[Tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-5-hydroxycyclohex-2-en-1-one
CID 11325455
2-[2-[2-(4-Hydroxyphenyl)ethyl]-1,3-dithian-2-yl]acetaldehyde
CID 59591538
5-Hydroxy-1-(4-hydroxyphenyl)-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexan-3-one
CID 59591539
5-Hydroxy-1-{4-[(trimethylsilyl)oxy]phenyl}dodecan-3-one
CID 70879728
5-Hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoic acid
CID 87450521
(5S)-5-hydroxy-1-(4-hydroxyphenyl)-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]hexan-3-one
CID 87450875
(5S)-5-hydroxy-6-[2-[2-(4-hydroxyphenyl)ethyl]-1,3-dithian-2-yl]-3-oxohexanoic acid
CID 87451152

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-1,3-dithian-2-yl]-4-hydroxyhexan-2-one?
The IUPAC name of (4R)-1-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-1,3-dithian-2-yl]-4-hydroxyhexan-2-one (CID 134942541) is (4R)-1-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-1,3-dithian-2-yl]-4-hydroxyhexan-2-one.
What is the SMILES notation for (4R)-1-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-1,3-dithian-2-yl]-4-hydroxyhexan-2-one?
The canonical SMILES for (4R)-1-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-1,3-dithian-2-yl]-4-hydroxyhexan-2-one is CC[C@@H](O)CC(=O)CC1(CCc2ccc(O[Si](C)(C)C(C)(C)C)cc2)SCCCS1.
What is the InChIKey of (4R)-1-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-1,3-dithian-2-yl]-4-hydroxyhexan-2-one?
The InChIKey is MQTMTVUAGJPBQL-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H40O3S2Si/c1-7-20(25)17-21(26)18-24(28-15-8-16-29-24)14-13-19-9-11-22(12-10-19)27-30(5,6)23(2,3)4/h9-12,20,25H,7-8,13-18H2,1-6H3/t20-/m1/s1.
What are the key properties of (4R)-1-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-1,3-dithian-2-yl]-4-hydroxyhexan-2-one?
(4R)-1-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-1,3-dithian-2-yl]-4-hydroxyhexan-2-one has a molecular weight of 468.80 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[2-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-1,3-dithian-2-yl]-4-hydroxyhexan-2-one is sourced from PubChem (CID 134942541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).