(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-yn-1-ol

C22H36O4Si — CID 132530227

IUPAC(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-yn-1-ol
SMILESC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](CO)COCc1ccc(OC)cc1
InChIInChI=1S/C22H36O4Si/c1-9-21(26-27(7,8)22(3,4)5)17(2)19(14-23)16-25-15-18-10-12-20(24-6)13-11-18/h1,10-13,17,19,21,23H,14-16H2,2-8H3/t17-,19+,21+/m1/s1
InChIKeyQDSGYPINHPFNFA-LMNJBCLMSA-N
MW392.61 g/mol
LogP4.48
Rot. Bonds10

About (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-yn-1-ol

(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-yn-1-ol (PubChem CID 132530227) has the molecular formula C22H36O4Si and a molecular weight of 392.61 g/mol. Its IUPAC name is (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-yn-1-ol.

Molecular Properties

Compound Name(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-yn-1-ol
PubChem CID132530227
Molecular FormulaC22H36O4Si
Molecular Weight392.61 g/mol
Exact Mass392.24
IUPAC Name(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-yn-1-ol
SMILESC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](CO)COCc1ccc(OC)cc1
InChIInChI=1S/C22H36O4Si/c1-9-21(26-27(7,8)22(3,4)5)17(2)19(14-23)16-25-15-18-10-12-20(24-6)13-11-18/h1,10-13,17,19,21,23H,14-16H2,2-8H3/t17-,19+,21+/m1/s1
InChIKeyQDSGYPINHPFNFA-LMNJBCLMSA-N
XLogP4.48
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.61
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl-[(3S)-5-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-dimethylsilane
CID 59913497
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane
CID 15814219
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
tert-butyl-[(2R,3S,4S)-1-iodo-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentan-3-yl]oxy-dimethylsilane
CID 11329357
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal
CID 134972578
tert-butyl-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-[(2R)-oxiran-2-yl]ethoxy]-dimethylsilane
CID 11393604
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 177467980
3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 58762106
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]hexane-1,2-diol
CID 46211134
(2S,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-3,6-bis[(4-methoxyphenyl)methoxy]-N,2,4-trimethylhexanamide
CID 101199274
tert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane
CID 16732701
(3S,4R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pentanenitrile
CID 102094659

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-yn-1-ol?
The IUPAC name of (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-yn-1-ol (CID 132530227) is (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-yn-1-ol.
What is the SMILES notation for (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-yn-1-ol?
The canonical SMILES for (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-yn-1-ol is C#C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](CO)COCc1ccc(OC)cc1.
What is the InChIKey of (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-yn-1-ol?
The InChIKey is QDSGYPINHPFNFA-LMNJBCLMSA-N. The full InChI is InChI=1S/C22H36O4Si/c1-9-21(26-27(7,8)22(3,4)5)17(2)19(14-23)16-25-15-18-10-12-20(24-6)13-11-18/h1,10-13,17,19,21,23H,14-16H2,2-8H3/t17-,19+,21+/m1/s1.
What are the key properties of (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-yn-1-ol?
(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-yn-1-ol has a molecular weight of 392.61 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-yn-1-ol is sourced from PubChem (CID 132530227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).