(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol

C30H30O5S — CID 11961727

IUPAC(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol
SMILESOC[C@H]1O[C@H](Sc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIInChI=1S/C30H30O5S/c31-18-26-27(32)28(33-20-22-15-16-23-11-7-8-12-24(23)17-22)29(34-19-21-9-3-1-4-10-21)30(35-26)36-25-13-5-2-6-14-25/h1-17,26-32H,18-20H2/t26-,27-,28+,29+,30-/m1/s1
InChIKeyGBHWENUKEWMUOB-IXYVTWBDSA-N
MW502.63 g/mol
LogP5.18
Rot. Bonds9

About (2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol

(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol (PubChem CID 11961727) has the molecular formula C30H30O5S and a molecular weight of 502.63 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol
PubChem CID11961727
Molecular FormulaC30H30O5S
Molecular Weight502.63 g/mol
Exact Mass502.18
IUPAC Name(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol
SMILESOC[C@H]1O[C@H](Sc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIInChI=1S/C30H30O5S/c31-18-26-27(32)28(33-20-22-15-16-23-11-7-8-12-24(23)17-22)29(34-19-21-9-3-1-4-10-21)30(35-26)36-25-13-5-2-6-14-25/h1-17,26-32H,18-20H2/t26-,27-,28+,29+,30-/m1/s1
InChIKeyGBHWENUKEWMUOB-IXYVTWBDSA-N
XLogP5.18
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 11318721
[(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 25194068
(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 154007896
2-[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(naphthalen-2-ylmethoxy)-3-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethanol
CID 102338745
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 10725041
[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 171773771
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 10973150
(3S,4R,5S,6S)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 154701983
(3S,4S,5R,6R)-2-naphthalen-2-ylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10963493
(2R,4aR,6R,7S,8S,8aR)-8-(naphthalen-2-ylmethoxy)-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71623608
(2S,3R,4R,5S,6S)-2-methyl-4-naphthalen-2-yloxy-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxane
CID 101470570
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-ol
CID 10721223

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol (CID 11961727) is (2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol is OC[C@H]1O[C@H](Sc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol?
The InChIKey is GBHWENUKEWMUOB-IXYVTWBDSA-N. The full InChI is InChI=1S/C30H30O5S/c31-18-26-27(32)28(33-20-22-15-16-23-11-7-8-12-24(23)17-22)29(34-19-21-9-3-1-4-10-21)30(35-26)36-25-13-5-2-6-14-25/h1-17,26-32H,18-20H2/t26-,27-,28+,29+,30-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol?
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol has a molecular weight of 502.63 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol is sourced from PubChem (CID 11961727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).