(3R,4S,6S)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol

C43H69NO7SSi — CID 90396839

IUPAC(3R,4S,6S)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol
SMILESCCCCOC[C@@H]1C[C@H](OCCCC)[C@@H](OCCCC)C(O)(c2cc(C(O[Si](C)(C)C(C)(C)C)c3nc4ccccc4s3)c(C)cc2OCCCC)O1
InChIInChI=1S/C43H69NO7SSi/c1-11-15-23-46-30-32-28-37(48-25-17-13-3)40(49-26-18-14-4)43(45,50-32)34-29-33(31(5)27-36(34)47-24-16-12-2)39(51-53(9,10)42(6,7)8)41-44-35-21-19-20-22-38(35)52-41/h19-22,27,29,32,37,39-40,45H,11-18,23-26,28,30H2,1-10H3/t32-,37-,39?,40+,43?/m0/s1
InChIKeyOCPCSUKUEJGPST-RNISTUSPSA-N
MW772.18 g/mol
LogP11.02
Rot. Bonds22

About (3R,4S,6S)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol

(3R,4S,6S)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol (PubChem CID 90396839) has the molecular formula C43H69NO7SSi and a molecular weight of 772.18 g/mol. Its IUPAC name is (3R,4S,6S)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol.

Molecular Properties

Compound Name(3R,4S,6S)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol
PubChem CID90396839
Molecular FormulaC43H69NO7SSi
Molecular Weight772.18 g/mol
Exact Mass771.46
IUPAC Name(3R,4S,6S)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol
SMILESCCCCOC[C@@H]1C[C@H](OCCCC)[C@@H](OCCCC)C(O)(c2cc(C(O[Si](C)(C)C(C)(C)C)c3nc4ccccc4s3)c(C)cc2OCCCC)O1
InChIInChI=1S/C43H69NO7SSi/c1-11-15-23-46-30-32-28-37(48-25-17-13-3)40(49-26-18-14-4)43(45,50-32)34-29-33(31(5)27-36(34)47-24-16-12-2)39(51-53(9,10)42(6,7)8)41-44-35-21-19-20-22-38(35)52-41/h19-22,27,29,32,37,39-40,45H,11-18,23-26,28,30H2,1-10H3/t32-,37-,39?,40+,43?/m0/s1
InChIKeyOCPCSUKUEJGPST-RNISTUSPSA-N
XLogP11.02
TPSA88.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.18
LogP ≤ 511.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,4S,6S)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol with MolForge

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Related Compounds

(3R,4S,6R)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 90394978
(2R,3R,4S,6S)-3,4-dibutoxy-6-(butoxymethyl)-2-[4-chloro-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-methoxyphenyl]oxan-2-ol
CID 71110675
(3R,4S,5S,6R)-3,4,5-tributoxy-2-[2-butoxy-5-[hydroxy-(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(butoxymethyl)thian-2-ol
CID 70908194
(4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-butoxy-3-methoxy-4-methylphenyl]-4,5-dibutoxy-6-(butoxymethyl)oxan-2-ol
CID 89049910
1-(1,3-benzothiazol-2-yl)-N-[2-(cyclopropylmethoxy)ethyl]ethanamine
CID 103782827
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol
CID 89431381
[1,3-benzothiazol-2-yl(phenyl)methoxy]-trimethylsilane
CID 13485204
2-hexadecan-3-yl-1,3-benzothiazole
CID 70411784
(3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde
CID 89338417
1-benzothiophen-2-yl-(5-bromo-4-butoxy-2-methoxyphenyl)methanol
CID 90396735
(3S,3'R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]
CID 70860409

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol?
The IUPAC name of (3R,4S,6S)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol (CID 90396839) is (3R,4S,6S)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol.
What is the SMILES notation for (3R,4S,6S)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol?
The canonical SMILES for (3R,4S,6S)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol is CCCCOC[C@@H]1C[C@H](OCCCC)[C@@H](OCCCC)C(O)(c2cc(C(O[Si](C)(C)C(C)(C)C)c3nc4ccccc4s3)c(C)cc2OCCCC)O1.
What is the InChIKey of (3R,4S,6S)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol?
The InChIKey is OCPCSUKUEJGPST-RNISTUSPSA-N. The full InChI is InChI=1S/C43H69NO7SSi/c1-11-15-23-46-30-32-28-37(48-25-17-13-3)40(49-26-18-14-4)43(45,50-32)34-29-33(31(5)27-36(34)47-24-16-12-2)39(51-53(9,10)42(6,7)8)41-44-35-21-19-20-22-38(35)52-41/h19-22,27,29,32,37,39-40,45H,11-18,23-26,28,30H2,1-10H3/t32-,37-,39?,40+,43?/m0/s1.
What are the key properties of (3R,4S,6S)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol?
(3R,4S,6S)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol has a molecular weight of 772.18 g/mol, XLogP of 11.02, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol is sourced from PubChem (CID 90396839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).