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

C19H34O8 — CID 10023290

IUPAC(2S,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H](O)/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H34O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,11-16,20-25H,5,7-8,10H2,1-4H3/b9-6+/t11-,12+,13+,14-,15+,16-,18+,19+/m0/s1
InChIKeyICINSKFENWFTQI-UNYLSTHLSA-N
MW390.47 g/mol
LogP-0.56
Rot. Bonds5

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

(2S,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10023290) has the molecular formula C19H34O8 and a molecular weight of 390.47 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10023290
Molecular FormulaC19H34O8
Molecular Weight390.47 g/mol
Exact Mass390.23
IUPAC Name(2S,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H](O)/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H34O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,11-16,20-25H,5,7-8,10H2,1-4H3/b9-6+/t11-,12+,13+,14-,15+,16-,18+,19+/m0/s1
InChIKeyICINSKFENWFTQI-UNYLSTHLSA-N
XLogP-0.56
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 ≤ 5-0.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]-1,3,3-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
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
Ncgc00384981-01_C25H42O7_
CID 56776404
alangionoside A
CID 21630900
Phlomuroside
CID 637144
Bridelionoside B
CID 53326026
Pisumionoside
CID 131752765
2-[(E)-5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 13855760
Kiwiionoside
CID 131752431
(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-[[(2R,4aS,4bR,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137646684
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10023290) is (2S,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H](O)/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ICINSKFENWFTQI-UNYLSTHLSA-N. The full InChI is InChI=1S/C19H34O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,11-16,20-25H,5,7-8,10H2,1-4H3/b9-6+/t11-,12+,13+,14-,15+,16-,18+,19+/m0/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 390.47 g/mol, XLogP of -0.56, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10023290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).