(2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol

C18H26O8S — CID 146169944

IUPAC(2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCC1O[C@@H](OC2C(O)[C@H](Sc3ccccc3)OC(C)[C@@H]2O)C(O)C(O)[C@H]1O
InChIInChI=1S/C18H26O8S/c1-8-11(19)13(21)14(22)17(24-8)26-16-12(20)9(2)25-18(15(16)23)27-10-6-4-3-5-7-10/h3-9,11-23H,1-2H3/t8?,9?,11-,12-,13?,14?,15?,16?,17-,18-/m0/s1
InChIKeyNIKUTWJFCYSLDP-MMOXVAJJSA-N
MW402.47 g/mol
LogP-0.54
Rot. Bonds4

About (2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol

(2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 146169944) has the molecular formula C18H26O8S and a molecular weight of 402.47 g/mol. Its IUPAC name is (2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID146169944
Molecular FormulaC18H26O8S
Molecular Weight402.47 g/mol
Exact Mass402.13
IUPAC Name(2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCC1O[C@@H](OC2C(O)[C@H](Sc3ccccc3)OC(C)[C@@H]2O)C(O)C(O)[C@H]1O
InChIInChI=1S/C18H26O8S/c1-8-11(19)13(21)14(22)17(24-8)26-16-12(20)9(2)25-18(15(16)23)27-10-6-4-3-5-7-10/h3-9,11-23H,1-2H3/t8?,9?,11-,12-,13?,14?,15?,16?,17-,18-/m0/s1
InChIKeyNIKUTWJFCYSLDP-MMOXVAJJSA-N
XLogP-0.54
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

phenyl thio-beta-D-galactopyranoside
CID 2802071
2-Methyl-6-[[3,4,5-trihydroxy-6-(3-phenylpropylsulfanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 44375310
alpha-D-Glucopyranoside, phenyl 1-thio-
CID 54171670
Phenyl beta-D-thiogalactopyranoside
CID 314404
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-bromophenyl)sulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 44409162
Gal(b1-4)Glc(b)-Bes(4-Br)
CID 44409250
(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
CID 127028585
2-Iodobenzyl-1-thiocellobioside
CID 195655
[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135034424
(3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol
CID 138966336
Phenyl 4-O-beta-D-galactopyranosyl-1-thio-beta-D-glucopyranoside
CID 10928206
Phenyl 1-thio-beta-D-glucopyranoside
CID 10934592

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol (CID 146169944) is (2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol is CC1O[C@@H](OC2C(O)[C@H](Sc3ccccc3)OC(C)[C@@H]2O)C(O)C(O)[C@H]1O.
What is the InChIKey of (2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is NIKUTWJFCYSLDP-MMOXVAJJSA-N. The full InChI is InChI=1S/C18H26O8S/c1-8-11(19)13(21)14(22)17(24-8)26-16-12(20)9(2)25-18(15(16)23)27-10-6-4-3-5-7-10/h3-9,11-23H,1-2H3/t8?,9?,11-,12-,13?,14?,15?,16?,17-,18-/m0/s1.
What are the key properties of (2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
(2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 402.47 g/mol, XLogP of -0.54, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 146169944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).