2-[(1S,2S,5R,6S)-5-hydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-6-methylhept-1-ene-3,4-dione

C15H22O4 — CID 10378245

IUPAC2-[(1S,2S,5R,6S)-5-hydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-6-methylhept-1-ene-3,4-dione
SMILESC=C(C(=O)C(=O)CC(C)C)[C@@H]1CC[C@@](C)(O)[C@H]2O[C@@H]12
InChIInChI=1S/C15H22O4/c1-8(2)7-11(16)12(17)9(3)10-5-6-15(4,18)14-13(10)19-14/h8,10,13-14,18H,3,5-7H2,1-2,4H3/t10-,13-,14-,15+/m0/s1
InChIKeyHFEZPWJQBSYZET-FBUXBERBSA-N
MW266.34 g/mol
LogP1.66
Rot. Bonds5

About 2-[(1S,2S,5R,6S)-5-hydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-6-methylhept-1-ene-3,4-dione

2-[(1S,2S,5R,6S)-5-hydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-6-methylhept-1-ene-3,4-dione (PubChem CID 10378245) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[(1S,2S,5R,6S)-5-hydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-6-methylhept-1-ene-3,4-dione.

Molecular Properties

Compound Name2-[(1S,2S,5R,6S)-5-hydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-6-methylhept-1-ene-3,4-dione
PubChem CID10378245
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-[(1S,2S,5R,6S)-5-hydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-6-methylhept-1-ene-3,4-dione
SMILESC=C(C(=O)C(=O)CC(C)C)[C@@H]1CC[C@@](C)(O)[C@H]2O[C@@H]12
InChIInChI=1S/C15H22O4/c1-8(2)7-11(16)12(17)9(3)10-5-6-15(4,18)14-13(10)19-14/h8,10,13-14,18H,3,5-7H2,1-2,4H3/t10-,13-,14-,15+/m0/s1
InChIKeyHFEZPWJQBSYZET-FBUXBERBSA-N
XLogP1.66
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,5R,6S)-5-hydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-6-methylhept-1-ene-3,4-dione?
The IUPAC name of 2-[(1S,2S,5R,6S)-5-hydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-6-methylhept-1-ene-3,4-dione (CID 10378245) is 2-[(1S,2S,5R,6S)-5-hydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-6-methylhept-1-ene-3,4-dione.
What is the SMILES notation for 2-[(1S,2S,5R,6S)-5-hydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-6-methylhept-1-ene-3,4-dione?
The canonical SMILES for 2-[(1S,2S,5R,6S)-5-hydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-6-methylhept-1-ene-3,4-dione is C=C(C(=O)C(=O)CC(C)C)[C@@H]1CC[C@@](C)(O)[C@H]2O[C@@H]12.
What is the InChIKey of 2-[(1S,2S,5R,6S)-5-hydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-6-methylhept-1-ene-3,4-dione?
The InChIKey is HFEZPWJQBSYZET-FBUXBERBSA-N. The full InChI is InChI=1S/C15H22O4/c1-8(2)7-11(16)12(17)9(3)10-5-6-15(4,18)14-13(10)19-14/h8,10,13-14,18H,3,5-7H2,1-2,4H3/t10-,13-,14-,15+/m0/s1.
What are the key properties of 2-[(1S,2S,5R,6S)-5-hydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-6-methylhept-1-ene-3,4-dione?
2-[(1S,2S,5R,6S)-5-hydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-6-methylhept-1-ene-3,4-dione has a molecular weight of 266.34 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,5R,6S)-5-hydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-6-methylhept-1-ene-3,4-dione is sourced from PubChem (CID 10378245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).