2-(hydroxymethyl)-6-[(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl]oxyoxane-3,4,5-triol

C19H34O9 — CID 71694406

IUPAC2-(hydroxymethyl)-6-[(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl]oxyoxane-3,4,5-triol
SMILESCC(/C=C/C1(O)C(C)(C)CC(O)CC1(C)O)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C19H34O9/c1-10(27-16-15(24)14(23)13(22)12(9-20)28-16)5-6-19(26)17(2,3)7-11(21)8-18(19,4)25/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+
InChIKeyXZRJEYQBLXDNNU-AATRIKPKSA-N
MW406.47 g/mol
LogP-1.59
Rot. Bonds5

About 2-(hydroxymethyl)-6-[(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl]oxyoxane-3,4,5-triol

2-(hydroxymethyl)-6-[(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl]oxyoxane-3,4,5-triol (PubChem CID 71694406) has the molecular formula C19H34O9 and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl]oxyoxane-3,4,5-triol
PubChem CID71694406
Molecular FormulaC19H34O9
Molecular Weight406.47 g/mol
Exact Mass406.22
IUPAC Name2-(hydroxymethyl)-6-[(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl]oxyoxane-3,4,5-triol
SMILESCC(/C=C/C1(O)C(C)(C)CC(O)CC1(C)O)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C19H34O9/c1-10(27-16-15(24)14(23)13(22)12(9-20)28-16)5-6-19(26)17(2,3)7-11(21)8-18(19,4)25/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+
InChIKeyXZRJEYQBLXDNNU-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of 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) is 2-(hydroxymethyl)-6-[(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl]oxyoxane-3,4,5-triol is CC(/C=C/C1(O)C(C)(C)CC(O)CC1(C)O)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-[(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is XZRJEYQBLXDNNU-AATRIKPKSA-N. The full InChI is InChI=1S/C19H34O9/c1-10(27-16-15(24)14(23)13(22)12(9-20)28-16)5-6-19(26)17(2,3)7-11(21)8-18(19,4)25/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+.
What are the key properties of 2-(hydroxymethyl)-6-[(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl]oxyoxane-3,4,5-triol?
2-(hydroxymethyl)-6-[(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl]oxyoxane-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-(hydroxymethyl)-6-[(E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 71694406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).