(2S,8R)-2-heptyl-8-methyl-5-methylidene-4-oxaspiro[2.5]octan-7-one

C16H26O2 — CID 170769417

IUPAC(2S,8R)-2-heptyl-8-methyl-5-methylidene-4-oxaspiro[2.5]octan-7-one
SMILESC=C1CC(=O)[C@H](C)C2(C[C@@H]2CCCCCCC)O1
InChIInChI=1S/C16H26O2/c1-4-5-6-7-8-9-14-11-16(14)13(3)15(17)10-12(2)18-16/h13-14H,2,4-11H2,1,3H3/t13-,14-,16?/m0/s1
InChIKeyVURUMYLHFQGKOS-ADTLFGHVSA-N
MW250.38 g/mol
LogP4.24
Rot. Bonds6

About (2S,8R)-2-heptyl-8-methyl-5-methylidene-4-oxaspiro[2.5]octan-7-one

(2S,8R)-2-heptyl-8-methyl-5-methylidene-4-oxaspiro[2.5]octan-7-one (PubChem CID 170769417) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (2S,8R)-2-heptyl-8-methyl-5-methylidene-4-oxaspiro[2.5]octan-7-one.

Molecular Properties

Compound Name(2S,8R)-2-heptyl-8-methyl-5-methylidene-4-oxaspiro[2.5]octan-7-one
PubChem CID170769417
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(2S,8R)-2-heptyl-8-methyl-5-methylidene-4-oxaspiro[2.5]octan-7-one
SMILESC=C1CC(=O)[C@H](C)C2(C[C@@H]2CCCCCCC)O1
InChIInChI=1S/C16H26O2/c1-4-5-6-7-8-9-14-11-16(14)13(3)15(17)10-12(2)18-16/h13-14H,2,4-11H2,1,3H3/t13-,14-,16?/m0/s1
InChIKeyVURUMYLHFQGKOS-ADTLFGHVSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6,6-Trimethyloxan-2-yl)pent-4-en-2-one
CID 101162818

Frequently Asked Questions

What is the IUPAC name of (2S,8R)-2-heptyl-8-methyl-5-methylidene-4-oxaspiro[2.5]octan-7-one?
The IUPAC name of (2S,8R)-2-heptyl-8-methyl-5-methylidene-4-oxaspiro[2.5]octan-7-one (CID 170769417) is (2S,8R)-2-heptyl-8-methyl-5-methylidene-4-oxaspiro[2.5]octan-7-one.
What is the SMILES notation for (2S,8R)-2-heptyl-8-methyl-5-methylidene-4-oxaspiro[2.5]octan-7-one?
The canonical SMILES for (2S,8R)-2-heptyl-8-methyl-5-methylidene-4-oxaspiro[2.5]octan-7-one is C=C1CC(=O)[C@H](C)C2(C[C@@H]2CCCCCCC)O1.
What is the InChIKey of (2S,8R)-2-heptyl-8-methyl-5-methylidene-4-oxaspiro[2.5]octan-7-one?
The InChIKey is VURUMYLHFQGKOS-ADTLFGHVSA-N. The full InChI is InChI=1S/C16H26O2/c1-4-5-6-7-8-9-14-11-16(14)13(3)15(17)10-12(2)18-16/h13-14H,2,4-11H2,1,3H3/t13-,14-,16?/m0/s1.
What are the key properties of (2S,8R)-2-heptyl-8-methyl-5-methylidene-4-oxaspiro[2.5]octan-7-one?
(2S,8R)-2-heptyl-8-methyl-5-methylidene-4-oxaspiro[2.5]octan-7-one has a molecular weight of 250.38 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R)-2-heptyl-8-methyl-5-methylidene-4-oxaspiro[2.5]octan-7-one is sourced from PubChem (CID 170769417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).