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

C19H34O7 — CID 10904843

IUPAC(2R,3R,4S,5S,6R)-2-[(1R)-4-[(3S)-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)C1
InChIInChI=1S/C19H34O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3/t11-,12+,14+,15+,16-,17+,18+/m0/s1
InChIKeyUJRMJTIXXKZFGB-AHDKKFSPSA-N
MW374.47 g/mol
LogP0.47
Rot. Bonds6

About (2R,3R,4S,5S,6R)-2-[(1R)-4-[(3S)-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)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10904843) has the molecular formula C19H34O7 and a molecular weight of 374.47 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(1R)-4-[(3S)-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)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10904843
Molecular FormulaC19H34O7
Molecular Weight374.47 g/mol
Exact Mass374.23
IUPAC Name(2R,3R,4S,5S,6R)-2-[(1R)-4-[(3S)-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)C1
InChIInChI=1S/C19H34O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3/t11-,12+,14+,15+,16-,17+,18+/m0/s1
InChIKeyUJRMJTIXXKZFGB-AHDKKFSPSA-N
XLogP0.47
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 50.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[(1R)-4-[(3S)-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)-4-[(3S)-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)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10904843) is (2R,3R,4S,5S,6R)-2-[(1R)-4-[(3S)-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)-4-[(3S)-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)-4-[(3S)-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)C1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UJRMJTIXXKZFGB-AHDKKFSPSA-N. The full InChI is InChI=1S/C19H34O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3/t11-,12+,14+,15+,16-,17+,18+/m0/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(1R)-4-[(3S)-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)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 374.47 g/mol, XLogP of 0.47, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10904843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).