(2R,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C19H34O8 — CID 162995273

IUPAC(2R,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=C(CC[C@@H](C)O)C(C)(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
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/h9,12-18,20-25H,5-8H2,1-4H3/t9-,12-,13-,14-,15-,16+,17-,18-/m1/s1
InChIKeyQYRQYBHQCMVSQX-UMPYGIHHSA-N
MW390.47 g/mol
LogP-0.56
Rot. Bonds6

About (2R,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162995273) has the molecular formula C19H34O8 and a molecular weight of 390.47 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162995273
Molecular FormulaC19H34O8
Molecular Weight390.47 g/mol
Exact Mass390.23
IUPAC Name(2R,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=C(CC[C@@H](C)O)C(C)(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
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/h9,12-18,20-25H,5-8H2,1-4H3/t9-,12-,13-,14-,15-,16+,17-,18-/m1/s1
InChIKeyQYRQYBHQCMVSQX-UMPYGIHHSA-N
XLogP-0.56
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
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 (2R,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162995273) is (2R,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1=C(CC[C@@H](C)O)C(C)(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QYRQYBHQCMVSQX-UMPYGIHHSA-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/h9,12-18,20-25H,5-8H2,1-4H3/t9-,12-,13-,14-,15-,16+,17-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 390.47 g/mol, XLogP of -0.56, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162995273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).