(3S,4S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-3-hydroxy-3-[(1S)-1-hydroxypropyl]-4-phenylmethoxyoxan-2-one

C36H48O6Si — CID 11215597

IUPAC(3S,4S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-3-hydroxy-3-[(1S)-1-hydroxypropyl]-4-phenylmethoxyoxan-2-one
SMILESCCC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1C[C@H](OCc2ccccc2)[C@@](O)([C@@H](O)CC)C(=O)O1
InChIInChI=1S/C36H48O6Si/c1-6-17-28(26-41-43(35(3,4)5,29-20-13-9-14-21-29)30-22-15-10-16-23-30)31-24-33(40-25-27-18-11-8-12-19-27)36(39,32(37)7-2)34(38)42-31/h8-16,18-23,28,31-33,37,39H,6-7,17,24-26H2,1-5H3/t28-,31-,32-,33-,36-/m0/s1
InChIKeyNOARYRASPZEHMH-RAVRDVATSA-N
MW604.86 g/mol
LogP5.38
Rot. Bonds13

About (3S,4S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-3-hydroxy-3-[(1S)-1-hydroxypropyl]-4-phenylmethoxyoxan-2-one

(3S,4S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-3-hydroxy-3-[(1S)-1-hydroxypropyl]-4-phenylmethoxyoxan-2-one (PubChem CID 11215597) has the molecular formula C36H48O6Si and a molecular weight of 604.86 g/mol. Its IUPAC name is (3S,4S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-3-hydroxy-3-[(1S)-1-hydroxypropyl]-4-phenylmethoxyoxan-2-one.

Molecular Properties

Compound Name(3S,4S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-3-hydroxy-3-[(1S)-1-hydroxypropyl]-4-phenylmethoxyoxan-2-one
PubChem CID11215597
Molecular FormulaC36H48O6Si
Molecular Weight604.86 g/mol
Exact Mass604.32
IUPAC Name(3S,4S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-3-hydroxy-3-[(1S)-1-hydroxypropyl]-4-phenylmethoxyoxan-2-one
SMILESCCC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1C[C@H](OCc2ccccc2)[C@@](O)([C@@H](O)CC)C(=O)O1
InChIInChI=1S/C36H48O6Si/c1-6-17-28(26-41-43(35(3,4)5,29-20-13-9-14-21-29)30-22-15-10-16-23-30)31-24-33(40-25-27-18-11-8-12-19-27)36(39,32(37)7-2)34(38)42-31/h8-16,18-23,28,31-33,37,39H,6-7,17,24-26H2,1-5H3/t28-,31-,32-,33-,36-/m0/s1
InChIKeyNOARYRASPZEHMH-RAVRDVATSA-N
XLogP5.38
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.86
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(2S)-2-[(2R,3R,4S,6S,8S)-2-ethyl-4,8-bis(phenylmethoxy)-1,7-dioxaspiro[2.5]octan-6-yl]pentoxy]-diphenylsilane
CID 177405589
(4R,6R)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methyloxan-2-one
CID 46844682
(2S,3Z,5S,6R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-6-phenylmethoxy-2,5,6,7-tetrahydrooxocin-8-one
CID 24905946
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
(3R,4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-fluoro-3,4-bis(phenylmethoxy)oxan-2-one
CID 140966529
benzyl N-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 169099958
benzyl N-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 171482171
(3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol
CID 102489458
methyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]butanoate
CID 53492893
(2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxypentane-2,3-diol
CID 11784542
1-[tert-butyl(diphenyl)silyl]oxy-5-phenylmethoxypentan-2-ol
CID 11762130
(1R)-1-[(2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,4-bis(phenylmethoxy)oxolan-2-yl]ethane-1,2-diol
CID 10077716

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-3-hydroxy-3-[(1S)-1-hydroxypropyl]-4-phenylmethoxyoxan-2-one?
The IUPAC name of (3S,4S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-3-hydroxy-3-[(1S)-1-hydroxypropyl]-4-phenylmethoxyoxan-2-one (CID 11215597) is (3S,4S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-3-hydroxy-3-[(1S)-1-hydroxypropyl]-4-phenylmethoxyoxan-2-one.
What is the SMILES notation for (3S,4S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-3-hydroxy-3-[(1S)-1-hydroxypropyl]-4-phenylmethoxyoxan-2-one?
The canonical SMILES for (3S,4S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-3-hydroxy-3-[(1S)-1-hydroxypropyl]-4-phenylmethoxyoxan-2-one is CCC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1C[C@H](OCc2ccccc2)[C@@](O)([C@@H](O)CC)C(=O)O1.
What is the InChIKey of (3S,4S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-3-hydroxy-3-[(1S)-1-hydroxypropyl]-4-phenylmethoxyoxan-2-one?
The InChIKey is NOARYRASPZEHMH-RAVRDVATSA-N. The full InChI is InChI=1S/C36H48O6Si/c1-6-17-28(26-41-43(35(3,4)5,29-20-13-9-14-21-29)30-22-15-10-16-23-30)31-24-33(40-25-27-18-11-8-12-19-27)36(39,32(37)7-2)34(38)42-31/h8-16,18-23,28,31-33,37,39H,6-7,17,24-26H2,1-5H3/t28-,31-,32-,33-,36-/m0/s1.
What are the key properties of (3S,4S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-3-hydroxy-3-[(1S)-1-hydroxypropyl]-4-phenylmethoxyoxan-2-one?
(3S,4S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-3-hydroxy-3-[(1S)-1-hydroxypropyl]-4-phenylmethoxyoxan-2-one has a molecular weight of 604.86 g/mol, XLogP of 5.38, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-3-hydroxy-3-[(1S)-1-hydroxypropyl]-4-phenylmethoxyoxan-2-one is sourced from PubChem (CID 11215597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).