(2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol

C24H42O5Si — CID 53235768

IUPAC(2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@]1(C)CC[C@@H](O)[C@H](CO)O[C@@H]1CCCOCc1ccccc1
InChIInChI=1S/C24H42O5Si/c1-23(2,3)30(5,6)29-24(4)15-14-20(26)21(17-25)28-22(24)13-10-16-27-18-19-11-8-7-9-12-19/h7-9,11-12,20-22,25-26H,10,13-18H2,1-6H3/t20-,21+,22-,24+/m1/s1
InChIKeyFSMBPQYRHSHFJT-GBAAUQCPSA-N
MW438.68 g/mol
LogP4.66
Rot. Bonds9

About (2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol

(2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol (PubChem CID 53235768) has the molecular formula C24H42O5Si and a molecular weight of 438.68 g/mol. Its IUPAC name is (2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol.

Molecular Properties

Compound Name(2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol
PubChem CID53235768
Molecular FormulaC24H42O5Si
Molecular Weight438.68 g/mol
Exact Mass438.28
IUPAC Name(2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@]1(C)CC[C@@H](O)[C@H](CO)O[C@@H]1CCCOCc1ccccc1
InChIInChI=1S/C24H42O5Si/c1-23(2,3)30(5,6)29-24(4)15-14-20(26)21(17-25)28-22(24)13-10-16-27-18-19-11-8-7-9-12-19/h7-9,11-12,20-22,25-26H,10,13-18H2,1-6H3/t20-,21+,22-,24+/m1/s1
InChIKeyFSMBPQYRHSHFJT-GBAAUQCPSA-N
XLogP4.66
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.68
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,6S,7R)-2-but-3-enyl-6-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-yl] 2-[(2S,3S,4aS,6R,7R,8S,9aR)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-7,8-bis(triethylsilyloxy)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]acetate
CID 53235803
(2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol
CID 122207088
(1R,3S,5R,6S,8R,10S,12R,13S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[3-[(4-methoxyphenyl)methoxy]propyl]-3,5-dimethyl-5-trimethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
CID 11592732
(2S,3S,4aS,6R,9aR)-6-[[(1R,3S,4R,7S,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-10-methyl-9-(3-phenylmethoxypropyl)-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl]-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,9a-dimethyl-2,3,4,4a,8,9-hexahydropyrano[3,2-b]oxepin-7-one
CID 101399973
3-[(1S,3R,4S,7R)-9-[[(2S,3S,4aS,6R,7R,8S,9aR)-7,8-bis(methoxymethoxy)-3,9a-dimethyl-2-(3-phenylmethoxypropyl)-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,8-dioxabicyclo[5.5.0]dodec-9-en-3-yl]propoxy-tert-butyl-diphenylsilane
CID 56946245
[(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 11371480
2-[(2S,3R,6S,7R)-6-methyl-6-phenylmethoxy-7-(3-phenylmethoxypropyl)-3-triethylsilyloxy-3,7-dihydro-2H-oxepin-2-yl]acetaldehyde
CID 46702204
tert-butyl-dimethyl-[1-[(6S)-6-methyl-6-(3-phenylmethoxypropyl)cyclohexen-1-yl]ethenoxy]silane
CID 11269593
(3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 10860699
tert-butyl-dimethyl-[[(1R,2R,4S,5R)-2-phenylmethoxy-4,5-bis(phenylmethoxymethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]oxy]silane
CID 102366789
[(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol
CID 10968408
[(2R,3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-2-methyloxiran-2-yl]methanol
CID 11825080

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol?
The IUPAC name of (2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol (CID 53235768) is (2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol.
What is the SMILES notation for (2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol?
The canonical SMILES for (2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol is CC(C)(C)[Si](C)(C)O[C@@]1(C)CC[C@@H](O)[C@H](CO)O[C@@H]1CCCOCc1ccccc1.
What is the InChIKey of (2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol?
The InChIKey is FSMBPQYRHSHFJT-GBAAUQCPSA-N. The full InChI is InChI=1S/C24H42O5Si/c1-23(2,3)30(5,6)29-24(4)15-14-20(26)21(17-25)28-22(24)13-10-16-27-18-19-11-8-7-9-12-19/h7-9,11-12,20-22,25-26H,10,13-18H2,1-6H3/t20-,21+,22-,24+/m1/s1.
What are the key properties of (2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol?
(2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol has a molecular weight of 438.68 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol is sourced from PubChem (CID 53235768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).