2-hydroxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-phenylsulfanyl-6-[(E)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]but-2-enyl]oxan-4-yl]acetic acid

C24H34O10S — CID 10346392

IUPAC2-hydroxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-phenylsulfanyl-6-[(E)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]but-2-enyl]oxan-4-yl]acetic acid
SMILESC[C@@H]1O[C@@H](C/C=C/C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](C(O)C(=O)O)[C@H]2Sc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H34O10S/c1-12-18(26)22(30)20(28)14(33-12)9-5-6-10-15-23(35-13-7-3-2-4-8-13)17(21(29)24(31)32)19(27)16(11-25)34-15/h2-8,12,14-23,25-30H,9-11H2,1H3,(H,31,32)/b6-5+/t12-,14-,15-,16+,17+,18+,19+,20+,21?,22+,23-/m0/s1
InChIKeyXJWFATZNRFSNJY-KTCUKNPZSA-N
MW514.59 g/mol
LogP-0.46
Rot. Bonds9

About 2-hydroxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-phenylsulfanyl-6-[(E)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]but-2-enyl]oxan-4-yl]acetic acid

2-hydroxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-phenylsulfanyl-6-[(E)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]but-2-enyl]oxan-4-yl]acetic acid (PubChem CID 10346392) has the molecular formula C24H34O10S and a molecular weight of 514.59 g/mol. Its IUPAC name is 2-hydroxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-phenylsulfanyl-6-[(E)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]but-2-enyl]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-phenylsulfanyl-6-[(E)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]but-2-enyl]oxan-4-yl]acetic acid
PubChem CID10346392
Molecular FormulaC24H34O10S
Molecular Weight514.59 g/mol
Exact Mass514.19
IUPAC Name2-hydroxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-phenylsulfanyl-6-[(E)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]but-2-enyl]oxan-4-yl]acetic acid
SMILESC[C@@H]1O[C@@H](C/C=C/C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](C(O)C(=O)O)[C@H]2Sc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H34O10S/c1-12-18(26)22(30)20(28)14(33-12)9-5-6-10-15-23(35-13-7-3-2-4-8-13)17(21(29)24(31)32)19(27)16(11-25)34-15/h2-8,12,14-23,25-30H,9-11H2,1H3,(H,31,32)/b6-5+/t12-,14-,15-,16+,17+,18+,19+,20+,21?,22+,23-/m0/s1
InChIKeyXJWFATZNRFSNJY-KTCUKNPZSA-N
XLogP-0.46
TPSA177.14 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 5-0.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-hydroxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-phenylsulfanyl-6-[(E)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]but-2-enyl]oxan-4-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-4-phenylsulfanyloxan-2-one
CID 134939225
(1S,2R,5Z,10R,11S,12R,16S)-2-hydroxy-2,6,10-trimethyl-15-(phenylsulfanylmethyl)-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 90661039
(1S,2R,5E,10R,11S,12R,16S)-2-hydroxy-2,6,10-trimethyl-15-(phenylsulfanylmethyl)-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 5469629
(1S,3R,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one
CID 45029454
(3R,4R,5R)-4-[(1S)-1,2-dihydroxyethyl]-3-methyl-3-phenylsulfanyl-5-tridecyloxolan-2-one
CID 10527574
methyl (2R)-2-hydroxy-2-[(2S,3S,4R)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10597599
methyl (2R)-2-hydroxy-2-[(2S,3S,4S)-4-methyl-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10835308
(2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid
CID 10982212
(1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione
CID 11670003
1-hydroxy-1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-2-one
CID 22879777
methyl 4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-methyl-2-phenylsulfanyloxane-2-carboxylate
CID 58435423
methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate
CID 59621090

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-phenylsulfanyl-6-[(E)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]but-2-enyl]oxan-4-yl]acetic acid?
The IUPAC name of 2-hydroxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-phenylsulfanyl-6-[(E)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]but-2-enyl]oxan-4-yl]acetic acid (CID 10346392) is 2-hydroxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-phenylsulfanyl-6-[(E)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]but-2-enyl]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-phenylsulfanyl-6-[(E)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]but-2-enyl]oxan-4-yl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-phenylsulfanyl-6-[(E)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]but-2-enyl]oxan-4-yl]acetic acid is C[C@@H]1O[C@@H](C/C=C/C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](C(O)C(=O)O)[C@H]2Sc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-hydroxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-phenylsulfanyl-6-[(E)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]but-2-enyl]oxan-4-yl]acetic acid?
The InChIKey is XJWFATZNRFSNJY-KTCUKNPZSA-N. The full InChI is InChI=1S/C24H34O10S/c1-12-18(26)22(30)20(28)14(33-12)9-5-6-10-15-23(35-13-7-3-2-4-8-13)17(21(29)24(31)32)19(27)16(11-25)34-15/h2-8,12,14-23,25-30H,9-11H2,1H3,(H,31,32)/b6-5+/t12-,14-,15-,16+,17+,18+,19+,20+,21?,22+,23-/m0/s1.
What are the key properties of 2-hydroxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-phenylsulfanyl-6-[(E)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]but-2-enyl]oxan-4-yl]acetic acid?
2-hydroxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-phenylsulfanyl-6-[(E)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]but-2-enyl]oxan-4-yl]acetic acid has a molecular weight of 514.59 g/mol, XLogP of -0.46, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-phenylsulfanyl-6-[(E)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]but-2-enyl]oxan-4-yl]acetic acid is sourced from PubChem (CID 10346392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).