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

C19H34O8 — CID 75151904

IUPAC2-[2-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(O)C=CC1C(C)C(O)C(OC2OC(CO)C(O)C(O)C2O)CC1(C)C
InChIInChI=1S/C19H34O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9-18,20-25H,7-8H2,1-4H3
InChIKeyDXIXRNFLKKCAED-UHFFFAOYSA-N
MW390.47 g/mol
LogP-0.85
Rot. Bonds5

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

2-[2-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 75151904) has the molecular formula C19H34O8 and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[2-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID75151904
Molecular FormulaC19H34O8
Molecular Weight390.47 g/mol
Exact Mass390.23
IUPAC Name2-[2-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(O)C=CC1C(C)C(O)C(OC2OC(CO)C(O)C(O)C2O)CC1(C)C
InChIInChI=1S/C19H34O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9-18,20-25H,7-8H2,1-4H3
InChIKeyDXIXRNFLKKCAED-UHFFFAOYSA-N
XLogP-0.85
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 5-0.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(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
(4R)-4-[(3R)-3-hydroxybut-1-enyl]-5,5-dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
CID 163020011
(2R,3S,4S,5S,6S)-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 123922812
2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122533642
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-hydroxypropyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25109610
(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
(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

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[2-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 75151904) is 2-[2-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[2-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(O)C=CC1C(C)C(O)C(OC2OC(CO)C(O)C(O)C2O)CC1(C)C.
What is the InChIKey of 2-[2-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DXIXRNFLKKCAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9-18,20-25H,7-8H2,1-4H3.
What are the key properties of 2-[2-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[2-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 390.47 g/mol, XLogP of -0.85, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-4-(3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 75151904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).