(2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol

C35H58ClNO7Si3 — CID 159571318

IUPAC(2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol
SMILESCCOc1ccc(C(c2cc([C@]3(O)O[C@H](CO[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)ccc2Cl)N2CCOCC2)cc1
InChIInChI=1S/C35H58ClNO7Si3/c1-12-40-28-16-13-26(14-17-28)32(37-19-21-39-22-20-37)29-23-27(15-18-30(29)36)35(38)34(44-47(9,10)11)33(43-46(6,7)8)25(2)31(42-35)24-41-45(3,4)5/h13-18,23,25,31-34,38H,12,19-22,24H2,1-11H3/t25-,31-,32?,33+,34-,35+/m1/s1
InChIKeyRCFYSJBAMKPUSM-KBSWZPCMSA-N
MW724.56 g/mol
LogP7.63
Rot. Bonds13

About (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol

(2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol (PubChem CID 159571318) has the molecular formula C35H58ClNO7Si3 and a molecular weight of 724.56 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol
PubChem CID159571318
Molecular FormulaC35H58ClNO7Si3
Molecular Weight724.56 g/mol
Exact Mass723.32
IUPAC Name(2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol
SMILESCCOc1ccc(C(c2cc([C@]3(O)O[C@H](CO[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)ccc2Cl)N2CCOCC2)cc1
InChIInChI=1S/C35H58ClNO7Si3/c1-12-40-28-16-13-26(14-17-28)32(37-19-21-39-22-20-37)29-23-27(15-18-30(29)36)35(38)34(44-47(9,10)11)33(43-46(6,7)8)25(2)31(42-35)24-41-45(3,4)5/h13-18,23,25,31-34,38H,12,19-22,24H2,1-11H3/t25-,31-,32?,33+,34-,35+/m1/s1
InChIKeyRCFYSJBAMKPUSM-KBSWZPCMSA-N
XLogP7.63
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.56
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol?
The IUPAC name of (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol (CID 159571318) is (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol.
What is the SMILES notation for (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol?
The canonical SMILES for (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol is CCOc1ccc(C(c2cc([C@]3(O)O[C@H](CO[Si](C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)ccc2Cl)N2CCOCC2)cc1.
What is the InChIKey of (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol?
The InChIKey is RCFYSJBAMKPUSM-KBSWZPCMSA-N. The full InChI is InChI=1S/C35H58ClNO7Si3/c1-12-40-28-16-13-26(14-17-28)32(37-19-21-39-22-20-37)29-23-27(15-18-30(29)36)35(38)34(44-47(9,10)11)33(43-46(6,7)8)25(2)31(42-35)24-41-45(3,4)5/h13-18,23,25,31-34,38H,12,19-22,24H2,1-11H3/t25-,31-,32?,33+,34-,35+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol?
(2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol has a molecular weight of 724.56 g/mol, XLogP of 7.63, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol is sourced from PubChem (CID 159571318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).