(4R,5R)-4-hydroxy-3,3,5-trimethyl-5-(6-methyl-7-oxoocta-1,3,5-trienyl)oxolan-2-one

C16H22O4 — CID 156581957

IUPAC(4R,5R)-4-hydroxy-3,3,5-trimethyl-5-(6-methyl-7-oxoocta-1,3,5-trienyl)oxolan-2-one
SMILESCC(=O)C(C)=CC=CC=C[C@@]1(C)OC(=O)C(C)(C)[C@H]1O
InChIInChI=1S/C16H22O4/c1-11(12(2)17)9-7-6-8-10-16(5)13(18)15(3,4)14(19)20-16/h6-10,13,18H,1-5H3/t13-,16-/m1/s1
InChIKeyZTCKHTJXEMMWGV-CZUORRHYSA-N
MW278.35 g/mol
LogP2.34
Rot. Bonds4

About (4R,5R)-4-hydroxy-3,3,5-trimethyl-5-(6-methyl-7-oxoocta-1,3,5-trienyl)oxolan-2-one

(4R,5R)-4-hydroxy-3,3,5-trimethyl-5-(6-methyl-7-oxoocta-1,3,5-trienyl)oxolan-2-one (PubChem CID 156581957) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (4R,5R)-4-hydroxy-3,3,5-trimethyl-5-(6-methyl-7-oxoocta-1,3,5-trienyl)oxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-4-hydroxy-3,3,5-trimethyl-5-(6-methyl-7-oxoocta-1,3,5-trienyl)oxolan-2-one
PubChem CID156581957
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(4R,5R)-4-hydroxy-3,3,5-trimethyl-5-(6-methyl-7-oxoocta-1,3,5-trienyl)oxolan-2-one
SMILESCC(=O)C(C)=CC=CC=C[C@@]1(C)OC(=O)C(C)(C)[C@H]1O
InChIInChI=1S/C16H22O4/c1-11(12(2)17)9-7-6-8-10-16(5)13(18)15(3,4)14(19)20-16/h6-10,13,18H,1-5H3/t13-,16-/m1/s1
InChIKeyZTCKHTJXEMMWGV-CZUORRHYSA-N
XLogP2.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-hydroxy-3,3,5-trimethyl-5-(6-methyl-7-oxoocta-1,3,5-trienyl)oxolan-2-one?
The IUPAC name of (4R,5R)-4-hydroxy-3,3,5-trimethyl-5-(6-methyl-7-oxoocta-1,3,5-trienyl)oxolan-2-one (CID 156581957) is (4R,5R)-4-hydroxy-3,3,5-trimethyl-5-(6-methyl-7-oxoocta-1,3,5-trienyl)oxolan-2-one.
What is the SMILES notation for (4R,5R)-4-hydroxy-3,3,5-trimethyl-5-(6-methyl-7-oxoocta-1,3,5-trienyl)oxolan-2-one?
The canonical SMILES for (4R,5R)-4-hydroxy-3,3,5-trimethyl-5-(6-methyl-7-oxoocta-1,3,5-trienyl)oxolan-2-one is CC(=O)C(C)=CC=CC=C[C@@]1(C)OC(=O)C(C)(C)[C@H]1O.
What is the InChIKey of (4R,5R)-4-hydroxy-3,3,5-trimethyl-5-(6-methyl-7-oxoocta-1,3,5-trienyl)oxolan-2-one?
The InChIKey is ZTCKHTJXEMMWGV-CZUORRHYSA-N. The full InChI is InChI=1S/C16H22O4/c1-11(12(2)17)9-7-6-8-10-16(5)13(18)15(3,4)14(19)20-16/h6-10,13,18H,1-5H3/t13-,16-/m1/s1.
What are the key properties of (4R,5R)-4-hydroxy-3,3,5-trimethyl-5-(6-methyl-7-oxoocta-1,3,5-trienyl)oxolan-2-one?
(4R,5R)-4-hydroxy-3,3,5-trimethyl-5-(6-methyl-7-oxoocta-1,3,5-trienyl)oxolan-2-one has a molecular weight of 278.35 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-hydroxy-3,3,5-trimethyl-5-(6-methyl-7-oxoocta-1,3,5-trienyl)oxolan-2-one is sourced from PubChem (CID 156581957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).