(2R,3S,5R)-2-[(2S,3R,5S)-2-(3,3-dimethylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C18H34O10 — CID 158900584

IUPAC(2R,3S,5R)-2-[(2S,3R,5S)-2-(3,3-dimethylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(C)CC[C@@H]1OC(CO)[C@H](O)C(O[C@H]2OC(CO)[C@H](O)C(O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C18H34O10/c1-18(2,3)5-4-8-12(22)16(13(23)10(7-20)26-8)28-17-15(25)14(24)11(21)9(6-19)27-17/h8-17,19-25H,4-7H2,1-3H3/t8-,9?,10?,11-,12+,13-,14?,15-,16?,17+/m0/s1
InChIKeyJFJWTCZYLLWMMR-BMQPXMNESA-N
MW410.46 g/mol
LogP-2.52
Rot. Bonds6

About (2R,3S,5R)-2-[(2S,3R,5S)-2-(3,3-dimethylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,5R)-2-[(2S,3R,5S)-2-(3,3-dimethylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 158900584) has the molecular formula C18H34O10 and a molecular weight of 410.46 g/mol. Its IUPAC name is (2R,3S,5R)-2-[(2S,3R,5S)-2-(3,3-dimethylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,5R)-2-[(2S,3R,5S)-2-(3,3-dimethylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID158900584
Molecular FormulaC18H34O10
Molecular Weight410.46 g/mol
Exact Mass410.22
IUPAC Name(2R,3S,5R)-2-[(2S,3R,5S)-2-(3,3-dimethylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(C)CC[C@@H]1OC(CO)[C@H](O)C(O[C@H]2OC(CO)[C@H](O)C(O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C18H34O10/c1-18(2,3)5-4-8-12(22)16(13(23)10(7-20)26-8)28-17-15(25)14(24)11(21)9(6-19)27-17/h8-17,19-25H,4-7H2,1-3H3/t8-,9?,10?,11-,12+,13-,14?,15-,16?,17+/m0/s1
InChIKeyJFJWTCZYLLWMMR-BMQPXMNESA-N
XLogP-2.52
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 5-2.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (2R,3S,5R)-2-[(2S,3R,5S)-2-(3,3-dimethylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154452066
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91853111
(1S,2R,4R,5S)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 162937469
6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 54385408
(3R,4R,5S,6R)-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
CID 156619561
(3S,4S,5S,6R)-6-(hydroxymethyl)-4-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
CID 68977357
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
CID 162946795
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
CID 52939789
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134402876
2-[2-ethyl-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70834436
(2S,3R,4S,5S,6R)-4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 91848751
(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
CID 156616707

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-[(2S,3R,5S)-2-(3,3-dimethylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,5R)-2-[(2S,3R,5S)-2-(3,3-dimethylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 158900584) is (2R,3S,5R)-2-[(2S,3R,5S)-2-(3,3-dimethylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,5R)-2-[(2S,3R,5S)-2-(3,3-dimethylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,5R)-2-[(2S,3R,5S)-2-(3,3-dimethylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(C)CC[C@@H]1OC(CO)[C@H](O)C(O[C@H]2OC(CO)[C@H](O)C(O)[C@@H]2O)[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-2-[(2S,3R,5S)-2-(3,3-dimethylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JFJWTCZYLLWMMR-BMQPXMNESA-N. The full InChI is InChI=1S/C18H34O10/c1-18(2,3)5-4-8-12(22)16(13(23)10(7-20)26-8)28-17-15(25)14(24)11(21)9(6-19)27-17/h8-17,19-25H,4-7H2,1-3H3/t8-,9?,10?,11-,12+,13-,14?,15-,16?,17+/m0/s1.
What are the key properties of (2R,3S,5R)-2-[(2S,3R,5S)-2-(3,3-dimethylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,5R)-2-[(2S,3R,5S)-2-(3,3-dimethylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 410.46 g/mol, XLogP of -2.52, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-[(2S,3R,5S)-2-(3,3-dimethylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 158900584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).