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

C19H34O9 — CID 131752431

IUPAC2-[3,4-dihydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(O)/C=C/C1(O)C(C)(C)CC(OC2OC(CO)C(O)C(O)C2O)CC1(C)O
InChIInChI=1S/C19H34O9/c1-10(21)5-6-19(26)17(2,3)7-11(8-18(19,4)25)27-16-15(24)14(23)13(22)12(9-20)28-16/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+
InChIKeySGUOENJPMRQEMJ-AATRIKPKSA-N
MW406.47 g/mol
LogP-1.59
Rot. Bonds5

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

2-[3,4-dihydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 131752431) has the molecular formula C19H34O9 and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-[3,4-dihydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[3,4-dihydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID131752431
Molecular FormulaC19H34O9
Molecular Weight406.47 g/mol
Exact Mass406.22
IUPAC Name2-[3,4-dihydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(O)/C=C/C1(O)C(C)(C)CC(OC2OC(CO)C(O)C(O)C2O)CC1(C)O
InChIInChI=1S/C19H34O9/c1-10(21)5-6-19(26)17(2,3)7-11(8-18(19,4)25)27-16-15(24)14(23)13(22)12(9-20)28-16/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+
InChIKeySGUOENJPMRQEMJ-AATRIKPKSA-N
XLogP-1.59
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 5-1.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3,4-dihydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside
CID 16745401
Dihydrophaseic acid 4-O-beta-D-glucoside
CID 11988281
NCGC00381095-01_C26H44O8_7-Hydroxy-4-[(3Z)-5-hydroxy-3-methyl-3-penten-1-yl]-4a,8,8-trimethyl-3-methylenedecahydro-2-naphthalenyl beta-D-mannopyranoside
CID 56776254
alangionoside A
CID 21630900
(2Z,4E)-5-[(1R,3R,5R,8S)-8-hydroxy-1,5-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
CID 95223199
Phlomuroside
CID 637144
Bridelionoside B
CID 53326026
Pisumionoside
CID 131752765
(1R,3S,6S)-6-((1E,3S)-3-Hydroxy-1-buten-1-yl)-1,5,5-trimethyl-7-oxabicyclo(4.1.0)hept-3-yl beta-D-glucopyranoside
CID 10023166
(2R,3R,4S,5S,6R)-2-[6-hydroxy-3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71694455
2-(hydroxymethyl)-6-[(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl]oxyoxane-3,4,5-triol
CID 71694406
Virescenoside A
CID 280574

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[3,4-dihydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 131752431) is 2-[3,4-dihydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[3,4-dihydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[3,4-dihydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(O)/C=C/C1(O)C(C)(C)CC(OC2OC(CO)C(O)C(O)C2O)CC1(C)O.
What is the InChIKey of 2-[3,4-dihydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SGUOENJPMRQEMJ-AATRIKPKSA-N. The full InChI is InChI=1S/C19H34O9/c1-10(21)5-6-19(26)17(2,3)7-11(8-18(19,4)25)27-16-15(24)14(23)13(22)12(9-20)28-16/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+.
What are the key properties of 2-[3,4-dihydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[3,4-dihydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 406.47 g/mol, XLogP of -1.59, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 131752431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).