[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-4-(naphthalen-2-ylmethoxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate

C35H38O6S — CID 71579034

IUPAC[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-4-(naphthalen-2-ylmethoxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccc3ccccc3c2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H38O6S/c1-3-42-35-34(40-22-27-14-8-5-9-15-27)33(39-23-28-18-19-29-16-10-11-17-30(29)20-28)32(31(41-35)24-37-25(2)36)38-21-26-12-6-4-7-13-26/h4-20,31-35H,3,21-24H2,1-2H3/t31-,32-,33+,34-,35+/m1/s1
InChIKeyNVYFWUHTMBFWGH-KJQSSVQNSA-N
MW586.75 g/mol
LogP6.94
Rot. Bonds13

About [(2R,3R,4S,5R,6S)-6-ethylsulfanyl-4-(naphthalen-2-ylmethoxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-4-(naphthalen-2-ylmethoxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 71579034) has the molecular formula C35H38O6S and a molecular weight of 586.75 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-ethylsulfanyl-4-(naphthalen-2-ylmethoxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-4-(naphthalen-2-ylmethoxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
PubChem CID71579034
Molecular FormulaC35H38O6S
Molecular Weight586.75 g/mol
Exact Mass586.24
IUPAC Name[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-4-(naphthalen-2-ylmethoxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccc3ccccc3c2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H38O6S/c1-3-42-35-34(40-22-27-14-8-5-9-15-27)33(39-23-28-18-19-29-16-10-11-17-30(29)20-28)32(31(41-35)24-37-25(2)36)38-21-26-12-6-4-7-13-26/h4-20,31-35H,3,21-24H2,1-2H3/t31-,32-,33+,34-,35+/m1/s1
InChIKeyNVYFWUHTMBFWGH-KJQSSVQNSA-N
XLogP6.94
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.75
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 25194068
[(2R,3R,4S,5R,6R)-6-acetylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 14802769
3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid
CID 11444611
[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-5-phenylmethoxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 24813283
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11050171
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
(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
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102454378
[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11016689

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-ethylsulfanyl-4-(naphthalen-2-ylmethoxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-ethylsulfanyl-4-(naphthalen-2-ylmethoxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate (CID 71579034) is [(2R,3R,4S,5R,6S)-6-ethylsulfanyl-4-(naphthalen-2-ylmethoxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-ethylsulfanyl-4-(naphthalen-2-ylmethoxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-ethylsulfanyl-4-(naphthalen-2-ylmethoxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate is CCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccc3ccccc3c2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-ethylsulfanyl-4-(naphthalen-2-ylmethoxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The InChIKey is NVYFWUHTMBFWGH-KJQSSVQNSA-N. The full InChI is InChI=1S/C35H38O6S/c1-3-42-35-34(40-22-27-14-8-5-9-15-27)33(39-23-28-18-19-29-16-10-11-17-30(29)20-28)32(31(41-35)24-37-25(2)36)38-21-26-12-6-4-7-13-26/h4-20,31-35H,3,21-24H2,1-2H3/t31-,32-,33+,34-,35+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-ethylsulfanyl-4-(naphthalen-2-ylmethoxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-4-(naphthalen-2-ylmethoxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 586.75 g/mol, XLogP of 6.94, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-ethylsulfanyl-4-(naphthalen-2-ylmethoxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 71579034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).