2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yloxy]oxane-3,4,5-triol

C19H30O7 — CID 85258909

IUPAC2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yloxy]oxane-3,4,5-triol
SMILESCC1=C(C#CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1
InChIInChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,7-9H2,1-4H3
InChIKeyNVFMDEVKKYQMLD-UHFFFAOYSA-N
MW370.44 g/mol
LogP-0.31
Rot. Bonds3

About 2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yloxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yloxy]oxane-3,4,5-triol (PubChem CID 85258909) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yloxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yloxy]oxane-3,4,5-triol
PubChem CID85258909
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Name2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yloxy]oxane-3,4,5-triol
SMILESCC1=C(C#CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1
InChIInChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,7-9H2,1-4H3
InChIKeyNVFMDEVKKYQMLD-UHFFFAOYSA-N
XLogP-0.31
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 5-0.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yloxy]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yloxy]oxane-3,4,5-triol (CID 85258909) is 2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yloxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yloxy]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yloxy]oxane-3,4,5-triol is CC1=C(C#CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1.
What is the InChIKey of 2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yloxy]oxane-3,4,5-triol?
The InChIKey is NVFMDEVKKYQMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,7-9H2,1-4H3.
What are the key properties of 2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yloxy]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yloxy]oxane-3,4,5-triol has a molecular weight of 370.44 g/mol, XLogP of -0.31, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yloxy]oxane-3,4,5-triol is sourced from PubChem (CID 85258909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).