(2R,3R,4S,5S,6R)-2-[(1R,2S,3R,4R)-4-[(3S)-3,4-dihydroxybut-1-enyl]-2-hydroxy-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C19H34O9 — CID 177393675

IUPAC(2R,3R,4S,5S,6R)-2-[(1R,2S,3R,4R)-4-[(3S)-3,4-dihydroxybut-1-enyl]-2-hydroxy-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H]1[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(C)(C)[C@@H]1C=C[C@H](O)CO
InChIInChI=1S/C19H34O9/c1-9-11(5-4-10(22)7-20)19(2,3)6-12(14(9)23)27-18-17(26)16(25)15(24)13(8-21)28-18/h4-5,9-18,20-26H,6-8H2,1-3H3/t9-,10+,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1
InChIKeyQVJBQZBBHBTJII-FHNYSYIBSA-N
MW406.47 g/mol
LogP-1.88
Rot. Bonds6

About (2R,3R,4S,5S,6R)-2-[(1R,2S,3R,4R)-4-[(3S)-3,4-dihydroxybut-1-enyl]-2-hydroxy-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(1R,2S,3R,4R)-4-[(3S)-3,4-dihydroxybut-1-enyl]-2-hydroxy-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 177393675) has the molecular formula C19H34O9 and a molecular weight of 406.47 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(1R,2S,3R,4R)-4-[(3S)-3,4-dihydroxybut-1-enyl]-2-hydroxy-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(1R,2S,3R,4R)-4-[(3S)-3,4-dihydroxybut-1-enyl]-2-hydroxy-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID177393675
Molecular FormulaC19H34O9
Molecular Weight406.47 g/mol
Exact Mass406.22
IUPAC Name(2R,3R,4S,5S,6R)-2-[(1R,2S,3R,4R)-4-[(3S)-3,4-dihydroxybut-1-enyl]-2-hydroxy-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H]1[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(C)(C)[C@@H]1C=C[C@H](O)CO
InChIInChI=1S/C19H34O9/c1-9-11(5-4-10(22)7-20)19(2,3)6-12(14(9)23)27-18-17(26)16(25)15(24)13(8-21)28-18/h4-5,9-18,20-26H,6-8H2,1-3H3/t9-,10+,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1
InChIKeyQVJBQZBBHBTJII-FHNYSYIBSA-N
XLogP-1.88
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 5-1.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[(1R,2S,3R,4R)-4-[(3S)-3,4-dihydroxybut-1-enyl]-2-hydroxy-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-[2-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 75151904
(2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,4S,5R,6S)-4,5-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102338784
(2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162998059
2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122533642
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2R,3R,4S,5S,6R)-2-[(1S,4R,5R)-4-[(3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexyl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 162858093

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(1R,2S,3R,4R)-4-[(3S)-3,4-dihydroxybut-1-enyl]-2-hydroxy-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(1R,2S,3R,4R)-4-[(3S)-3,4-dihydroxybut-1-enyl]-2-hydroxy-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 177393675) is (2R,3R,4S,5S,6R)-2-[(1R,2S,3R,4R)-4-[(3S)-3,4-dihydroxybut-1-enyl]-2-hydroxy-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(1R,2S,3R,4R)-4-[(3S)-3,4-dihydroxybut-1-enyl]-2-hydroxy-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(1R,2S,3R,4R)-4-[(3S)-3,4-dihydroxybut-1-enyl]-2-hydroxy-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H]1[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(C)(C)[C@@H]1C=C[C@H](O)CO.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(1R,2S,3R,4R)-4-[(3S)-3,4-dihydroxybut-1-enyl]-2-hydroxy-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QVJBQZBBHBTJII-FHNYSYIBSA-N. The full InChI is InChI=1S/C19H34O9/c1-9-11(5-4-10(22)7-20)19(2,3)6-12(14(9)23)27-18-17(26)16(25)15(24)13(8-21)28-18/h4-5,9-18,20-26H,6-8H2,1-3H3/t9-,10+,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(1R,2S,3R,4R)-4-[(3S)-3,4-dihydroxybut-1-enyl]-2-hydroxy-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(1R,2S,3R,4R)-4-[(3S)-3,4-dihydroxybut-1-enyl]-2-hydroxy-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 406.47 g/mol, XLogP of -1.88, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(1R,2S,3R,4R)-4-[(3S)-3,4-dihydroxybut-1-enyl]-2-hydroxy-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 177393675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).