(3S,5R,6R)-3,5-dimethyl-6-[(E,6R)-6-methyl-7-oxooct-2-en-2-yl]oxan-2-one

C16H26O3 — CID 162899911

IUPAC(3S,5R,6R)-3,5-dimethyl-6-[(E,6R)-6-methyl-7-oxooct-2-en-2-yl]oxan-2-one
SMILESCC(=O)[C@H](C)CC/C=C(\C)[C@@H]1OC(=O)[C@@H](C)C[C@H]1C
InChIInChI=1S/C16H26O3/c1-10(14(5)17)7-6-8-11(2)15-12(3)9-13(4)16(18)19-15/h8,10,12-13,15H,6-7,9H2,1-5H3/b11-8+/t10-,12-,13+,15+/m1/s1
InChIKeyHVAVVMZBLGYKBB-SDBMDCLLSA-N
MW266.38 g/mol
LogP3.53
Rot. Bonds5

About (3S,5R,6R)-3,5-dimethyl-6-[(E,6R)-6-methyl-7-oxooct-2-en-2-yl]oxan-2-one

(3S,5R,6R)-3,5-dimethyl-6-[(E,6R)-6-methyl-7-oxooct-2-en-2-yl]oxan-2-one (PubChem CID 162899911) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (3S,5R,6R)-3,5-dimethyl-6-[(E,6R)-6-methyl-7-oxooct-2-en-2-yl]oxan-2-one.

Molecular Properties

Compound Name(3S,5R,6R)-3,5-dimethyl-6-[(E,6R)-6-methyl-7-oxooct-2-en-2-yl]oxan-2-one
PubChem CID162899911
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(3S,5R,6R)-3,5-dimethyl-6-[(E,6R)-6-methyl-7-oxooct-2-en-2-yl]oxan-2-one
SMILESCC(=O)[C@H](C)CC/C=C(\C)[C@@H]1OC(=O)[C@@H](C)C[C@H]1C
InChIInChI=1S/C16H26O3/c1-10(14(5)17)7-6-8-11(2)15-12(3)9-13(4)16(18)19-15/h8,10,12-13,15H,6-7,9H2,1-5H3/b11-8+/t10-,12-,13+,15+/m1/s1
InChIKeyHVAVVMZBLGYKBB-SDBMDCLLSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3S,5R,6R)-3,5-dimethyl-6-[(E,6R)-6-methyl-7-oxooct-2-en-2-yl]oxan-2-one?
The IUPAC name of (3S,5R,6R)-3,5-dimethyl-6-[(E,6R)-6-methyl-7-oxooct-2-en-2-yl]oxan-2-one (CID 162899911) is (3S,5R,6R)-3,5-dimethyl-6-[(E,6R)-6-methyl-7-oxooct-2-en-2-yl]oxan-2-one.
What is the SMILES notation for (3S,5R,6R)-3,5-dimethyl-6-[(E,6R)-6-methyl-7-oxooct-2-en-2-yl]oxan-2-one?
The canonical SMILES for (3S,5R,6R)-3,5-dimethyl-6-[(E,6R)-6-methyl-7-oxooct-2-en-2-yl]oxan-2-one is CC(=O)[C@H](C)CC/C=C(\C)[C@@H]1OC(=O)[C@@H](C)C[C@H]1C.
What is the InChIKey of (3S,5R,6R)-3,5-dimethyl-6-[(E,6R)-6-methyl-7-oxooct-2-en-2-yl]oxan-2-one?
The InChIKey is HVAVVMZBLGYKBB-SDBMDCLLSA-N. The full InChI is InChI=1S/C16H26O3/c1-10(14(5)17)7-6-8-11(2)15-12(3)9-13(4)16(18)19-15/h8,10,12-13,15H,6-7,9H2,1-5H3/b11-8+/t10-,12-,13+,15+/m1/s1.
What are the key properties of (3S,5R,6R)-3,5-dimethyl-6-[(E,6R)-6-methyl-7-oxooct-2-en-2-yl]oxan-2-one?
(3S,5R,6R)-3,5-dimethyl-6-[(E,6R)-6-methyl-7-oxooct-2-en-2-yl]oxan-2-one has a molecular weight of 266.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R)-3,5-dimethyl-6-[(E,6R)-6-methyl-7-oxooct-2-en-2-yl]oxan-2-one is sourced from PubChem (CID 162899911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).