3,7-dimethyloct-6-enyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate

C16H24O6 — CID 54727414

IUPAC3,7-dimethyloct-6-enyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
SMILESCC(C)=CCCC(C)CCOC(=O)C1=C(O)[C@@H](CO)OC1=O
InChIInChI=1S/C16H24O6/c1-10(2)5-4-6-11(3)7-8-21-15(19)13-14(18)12(9-17)22-16(13)20/h5,11-12,17-18H,4,6-9H2,1-3H3/t11?,12-/m1/s1
InChIKeyREQPYXPVRJFGSR-PIJUOVFKSA-N
MW312.36 g/mol
LogP2.03
Rot. Bonds8

About 3,7-dimethyloct-6-enyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate

3,7-dimethyloct-6-enyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate (PubChem CID 54727414) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
PubChem CID54727414
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name3,7-dimethyloct-6-enyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate
SMILESCC(C)=CCCC(C)CCOC(=O)C1=C(O)[C@@H](CO)OC1=O
InChIInChI=1S/C16H24O6/c1-10(2)5-4-6-11(3)7-8-21-15(19)13-14(18)12(9-17)22-16(13)20/h5,11-12,17-18H,4,6-9H2,1-3H3/t11?,12-/m1/s1
InChIKeyREQPYXPVRJFGSR-PIJUOVFKSA-N
XLogP2.03
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The IUPAC name of 3,7-dimethyloct-6-enyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate (CID 54727414) is 3,7-dimethyloct-6-enyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The canonical SMILES for 3,7-dimethyloct-6-enyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate is CC(C)=CCCC(C)CCOC(=O)C1=C(O)[C@@H](CO)OC1=O.
What is the InChIKey of 3,7-dimethyloct-6-enyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
The InChIKey is REQPYXPVRJFGSR-PIJUOVFKSA-N. The full InChI is InChI=1S/C16H24O6/c1-10(2)5-4-6-11(3)7-8-21-15(19)13-14(18)12(9-17)22-16(13)20/h5,11-12,17-18H,4,6-9H2,1-3H3/t11?,12-/m1/s1.
What are the key properties of 3,7-dimethyloct-6-enyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate?
3,7-dimethyloct-6-enyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate has a molecular weight of 312.36 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl (2R)-3-hydroxy-2-(hydroxymethyl)-5-oxo-2H-furan-4-carboxylate is sourced from PubChem (CID 54727414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).