4-hydroxy-5-methoxy-4-(6-methylhepta-2,5-dien-2-yl)-1-oxaspiro[2.5]octan-6-one

C16H24O4 — CID 73033108

IUPAC4-hydroxy-5-methoxy-4-(6-methylhepta-2,5-dien-2-yl)-1-oxaspiro[2.5]octan-6-one
SMILESCOC1C(=O)CCC2(CO2)C1(O)C(C)=CCC=C(C)C
InChIInChI=1S/C16H24O4/c1-11(2)6-5-7-12(3)16(18)14(19-4)13(17)8-9-15(16)10-20-15/h6-7,14,18H,5,8-10H2,1-4H3
InChIKeyMPHNNILNEMYKKC-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.17
Rot. Bonds4

About 4-hydroxy-5-methoxy-4-(6-methylhepta-2,5-dien-2-yl)-1-oxaspiro[2.5]octan-6-one

4-hydroxy-5-methoxy-4-(6-methylhepta-2,5-dien-2-yl)-1-oxaspiro[2.5]octan-6-one (PubChem CID 73033108) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 4-hydroxy-5-methoxy-4-(6-methylhepta-2,5-dien-2-yl)-1-oxaspiro[2.5]octan-6-one.

Molecular Properties

Compound Name4-hydroxy-5-methoxy-4-(6-methylhepta-2,5-dien-2-yl)-1-oxaspiro[2.5]octan-6-one
PubChem CID73033108
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name4-hydroxy-5-methoxy-4-(6-methylhepta-2,5-dien-2-yl)-1-oxaspiro[2.5]octan-6-one
SMILESCOC1C(=O)CCC2(CO2)C1(O)C(C)=CCC=C(C)C
InChIInChI=1S/C16H24O4/c1-11(2)6-5-7-12(3)16(18)14(19-4)13(17)8-9-15(16)10-20-15/h6-7,14,18H,5,8-10H2,1-4H3
InChIKeyMPHNNILNEMYKKC-UHFFFAOYSA-N
XLogP2.17
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methoxy-4-(6-methylhepta-2,5-dien-2-yl)-1-oxaspiro[2.5]octan-6-one?
The IUPAC name of 4-hydroxy-5-methoxy-4-(6-methylhepta-2,5-dien-2-yl)-1-oxaspiro[2.5]octan-6-one (CID 73033108) is 4-hydroxy-5-methoxy-4-(6-methylhepta-2,5-dien-2-yl)-1-oxaspiro[2.5]octan-6-one.
What is the SMILES notation for 4-hydroxy-5-methoxy-4-(6-methylhepta-2,5-dien-2-yl)-1-oxaspiro[2.5]octan-6-one?
The canonical SMILES for 4-hydroxy-5-methoxy-4-(6-methylhepta-2,5-dien-2-yl)-1-oxaspiro[2.5]octan-6-one is COC1C(=O)CCC2(CO2)C1(O)C(C)=CCC=C(C)C.
What is the InChIKey of 4-hydroxy-5-methoxy-4-(6-methylhepta-2,5-dien-2-yl)-1-oxaspiro[2.5]octan-6-one?
The InChIKey is MPHNNILNEMYKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-11(2)6-5-7-12(3)16(18)14(19-4)13(17)8-9-15(16)10-20-15/h6-7,14,18H,5,8-10H2,1-4H3.
What are the key properties of 4-hydroxy-5-methoxy-4-(6-methylhepta-2,5-dien-2-yl)-1-oxaspiro[2.5]octan-6-one?
4-hydroxy-5-methoxy-4-(6-methylhepta-2,5-dien-2-yl)-1-oxaspiro[2.5]octan-6-one has a molecular weight of 280.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methoxy-4-(6-methylhepta-2,5-dien-2-yl)-1-oxaspiro[2.5]octan-6-one is sourced from PubChem (CID 73033108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).