(2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(7-trityloxyheptoxymethyl)oxane

C55H62O6S — CID 10653139

IUPAC(2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(7-trityloxyheptoxymethyl)oxane
SMILESCCS[C@H]1O[C@H](COCCCCCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C55H62O6S/c1-2-62-54-53(59-42-46-30-16-8-17-31-46)52(58-41-45-28-14-7-15-29-45)51(57-40-44-26-12-6-13-27-44)50(61-54)43-56-38-24-4-3-5-25-39-60-55(47-32-18-9-19-33-47,48-34-20-10-21-35-48)49-36-22-11-23-37-49/h6-23,26-37,50-54H,2-5,24-25,38-43H2,1H3/t50-,51+,52+,53-,54-/m1/s1
InChIKeyPOPBUADMAMBMMW-GNWCQMMMSA-N
MW851.16 g/mol
LogP12.20
Rot. Bonds25

About (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(7-trityloxyheptoxymethyl)oxane

(2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(7-trityloxyheptoxymethyl)oxane (PubChem CID 10653139) has the molecular formula C55H62O6S and a molecular weight of 851.16 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(7-trityloxyheptoxymethyl)oxane.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(7-trityloxyheptoxymethyl)oxane
PubChem CID10653139
Molecular FormulaC55H62O6S
Molecular Weight851.16 g/mol
Exact Mass850.43
IUPAC Name(2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(7-trityloxyheptoxymethyl)oxane
SMILESCCS[C@H]1O[C@H](COCCCCCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C55H62O6S/c1-2-62-54-53(59-42-46-30-16-8-17-31-46)52(58-41-45-28-14-7-15-29-45)51(57-40-44-26-12-6-13-27-44)50(61-54)43-56-38-24-4-3-5-25-39-60-55(47-32-18-9-19-33-47,48-34-20-10-21-35-48)49-36-22-11-23-37-49/h6-23,26-37,50-54H,2-5,24-25,38-43H2,1H3/t50-,51+,52+,53-,54-/m1/s1
InChIKeyPOPBUADMAMBMMW-GNWCQMMMSA-N
XLogP12.20
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.16
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11050171
(2S,3R,4R,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 67062933
(2S,3S,4R,5R)-2-ethylsulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 11145046
(2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane
CID 101181332
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane
CID 122376699
(2S,3S,4R,5R,6R)-2-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11115680
(2S,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10675294
(2S,4S,5S)-2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(trityloxymethyl)oxane
CID 153310906
3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropan-1-ol
CID 11146511
(2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 101388975
3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane
CID 70658079
3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid
CID 11444611

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(7-trityloxyheptoxymethyl)oxane?
The IUPAC name of (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(7-trityloxyheptoxymethyl)oxane (CID 10653139) is (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(7-trityloxyheptoxymethyl)oxane.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(7-trityloxyheptoxymethyl)oxane?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(7-trityloxyheptoxymethyl)oxane is CCS[C@H]1O[C@H](COCCCCCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(7-trityloxyheptoxymethyl)oxane?
The InChIKey is POPBUADMAMBMMW-GNWCQMMMSA-N. The full InChI is InChI=1S/C55H62O6S/c1-2-62-54-53(59-42-46-30-16-8-17-31-46)52(58-41-45-28-14-7-15-29-45)51(57-40-44-26-12-6-13-27-44)50(61-54)43-56-38-24-4-3-5-25-39-60-55(47-32-18-9-19-33-47,48-34-20-10-21-35-48)49-36-22-11-23-37-49/h6-23,26-37,50-54H,2-5,24-25,38-43H2,1H3/t50-,51+,52+,53-,54-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(7-trityloxyheptoxymethyl)oxane?
(2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(7-trityloxyheptoxymethyl)oxane has a molecular weight of 851.16 g/mol, XLogP of 12.20, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(7-trityloxyheptoxymethyl)oxane is sourced from PubChem (CID 10653139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).