6-methyl-1-[(1S,3R,4R,8R)-8-methyl-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-en-4-yl]hept-6-en-4-yn-3-one

C19H26O3 — CID 162420018

IUPAC6-methyl-1-[(1S,3R,4R,8R)-8-methyl-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-en-4-yl]hept-6-en-4-yn-3-one
SMILESC=C(C)C#CC(=O)CC[C@]12C=C[C@H](C[C@H]1C)O[C@H]2OC(C)C
InChIInChI=1S/C19H26O3/c1-13(2)6-7-16(20)8-10-19-11-9-17(12-15(19)5)22-18(19)21-14(3)4/h9,11,14-15,17-18H,1,8,10,12H2,2-5H3/t15-,17-,18-,19+/m1/s1
InChIKeyVSEVPGSZMJHJDY-OWYHZJEWSA-N
MW302.41 g/mol
LogP3.65
Rot. Bonds5

About 6-methyl-1-[(1S,3R,4R,8R)-8-methyl-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-en-4-yl]hept-6-en-4-yn-3-one

6-methyl-1-[(1S,3R,4R,8R)-8-methyl-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-en-4-yl]hept-6-en-4-yn-3-one (PubChem CID 162420018) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 6-methyl-1-[(1S,3R,4R,8R)-8-methyl-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-en-4-yl]hept-6-en-4-yn-3-one.

Molecular Properties

Compound Name6-methyl-1-[(1S,3R,4R,8R)-8-methyl-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-en-4-yl]hept-6-en-4-yn-3-one
PubChem CID162420018
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name6-methyl-1-[(1S,3R,4R,8R)-8-methyl-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-en-4-yl]hept-6-en-4-yn-3-one
SMILESC=C(C)C#CC(=O)CC[C@]12C=C[C@H](C[C@H]1C)O[C@H]2OC(C)C
InChIInChI=1S/C19H26O3/c1-13(2)6-7-16(20)8-10-19-11-9-17(12-15(19)5)22-18(19)21-14(3)4/h9,11,14-15,17-18H,1,8,10,12H2,2-5H3/t15-,17-,18-,19+/m1/s1
InChIKeyVSEVPGSZMJHJDY-OWYHZJEWSA-N
XLogP3.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[(1S,3R,4R,8R)-8-methyl-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-en-4-yl]hept-6-en-4-yn-3-one?
The IUPAC name of 6-methyl-1-[(1S,3R,4R,8R)-8-methyl-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-en-4-yl]hept-6-en-4-yn-3-one (CID 162420018) is 6-methyl-1-[(1S,3R,4R,8R)-8-methyl-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-en-4-yl]hept-6-en-4-yn-3-one.
What is the SMILES notation for 6-methyl-1-[(1S,3R,4R,8R)-8-methyl-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-en-4-yl]hept-6-en-4-yn-3-one?
The canonical SMILES for 6-methyl-1-[(1S,3R,4R,8R)-8-methyl-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-en-4-yl]hept-6-en-4-yn-3-one is C=C(C)C#CC(=O)CC[C@]12C=C[C@H](C[C@H]1C)O[C@H]2OC(C)C.
What is the InChIKey of 6-methyl-1-[(1S,3R,4R,8R)-8-methyl-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-en-4-yl]hept-6-en-4-yn-3-one?
The InChIKey is VSEVPGSZMJHJDY-OWYHZJEWSA-N. The full InChI is InChI=1S/C19H26O3/c1-13(2)6-7-16(20)8-10-19-11-9-17(12-15(19)5)22-18(19)21-14(3)4/h9,11,14-15,17-18H,1,8,10,12H2,2-5H3/t15-,17-,18-,19+/m1/s1.
What are the key properties of 6-methyl-1-[(1S,3R,4R,8R)-8-methyl-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-en-4-yl]hept-6-en-4-yn-3-one?
6-methyl-1-[(1S,3R,4R,8R)-8-methyl-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-en-4-yl]hept-6-en-4-yn-3-one has a molecular weight of 302.41 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[(1S,3R,4R,8R)-8-methyl-3-propan-2-yloxy-2-oxabicyclo[2.2.2]oct-5-en-4-yl]hept-6-en-4-yn-3-one is sourced from PubChem (CID 162420018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).