(1S,2R,6R,7S,8R)-2,7-dimethyl-8-(oxan-2-yloxy)bicyclo[4.2.0]oct-4-en-3-one

C15H22O3 — CID 10354736

IUPAC(1S,2R,6R,7S,8R)-2,7-dimethyl-8-(oxan-2-yloxy)bicyclo[4.2.0]oct-4-en-3-one
SMILESC[C@H]1[C@H]2C=CC(=O)[C@H](C)[C@H]2[C@@H]1OC1CCCCO1
InChIInChI=1S/C15H22O3/c1-9-11-6-7-12(16)10(2)14(11)15(9)18-13-5-3-4-8-17-13/h6-7,9-11,13-15H,3-5,8H2,1-2H3/t9-,10-,11+,13?,14+,15+/m0/s1
InChIKeyUTGKRCFDVHJKJL-UQGPPOJTSA-N
MW250.34 g/mol
LogP2.56
Rot. Bonds2

About (1S,2R,6R,7S,8R)-2,7-dimethyl-8-(oxan-2-yloxy)bicyclo[4.2.0]oct-4-en-3-one

(1S,2R,6R,7S,8R)-2,7-dimethyl-8-(oxan-2-yloxy)bicyclo[4.2.0]oct-4-en-3-one (PubChem CID 10354736) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R)-2,7-dimethyl-8-(oxan-2-yloxy)bicyclo[4.2.0]oct-4-en-3-one.

Molecular Properties

Compound Name(1S,2R,6R,7S,8R)-2,7-dimethyl-8-(oxan-2-yloxy)bicyclo[4.2.0]oct-4-en-3-one
PubChem CID10354736
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,2R,6R,7S,8R)-2,7-dimethyl-8-(oxan-2-yloxy)bicyclo[4.2.0]oct-4-en-3-one
SMILESC[C@H]1[C@H]2C=CC(=O)[C@H](C)[C@H]2[C@@H]1OC1CCCCO1
InChIInChI=1S/C15H22O3/c1-9-11-6-7-12(16)10(2)14(11)15(9)18-13-5-3-4-8-17-13/h6-7,9-11,13-15H,3-5,8H2,1-2H3/t9-,10-,11+,13?,14+,15+/m0/s1
InChIKeyUTGKRCFDVHJKJL-UQGPPOJTSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,6R,7S,8R)-2,7-dimethyl-8-(oxan-2-yloxy)bicyclo[4.2.0]oct-4-en-3-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8R)-2,7-dimethyl-8-(oxan-2-yloxy)bicyclo[4.2.0]oct-4-en-3-one?
The IUPAC name of (1S,2R,6R,7S,8R)-2,7-dimethyl-8-(oxan-2-yloxy)bicyclo[4.2.0]oct-4-en-3-one (CID 10354736) is (1S,2R,6R,7S,8R)-2,7-dimethyl-8-(oxan-2-yloxy)bicyclo[4.2.0]oct-4-en-3-one.
What is the SMILES notation for (1S,2R,6R,7S,8R)-2,7-dimethyl-8-(oxan-2-yloxy)bicyclo[4.2.0]oct-4-en-3-one?
The canonical SMILES for (1S,2R,6R,7S,8R)-2,7-dimethyl-8-(oxan-2-yloxy)bicyclo[4.2.0]oct-4-en-3-one is C[C@H]1[C@H]2C=CC(=O)[C@H](C)[C@H]2[C@@H]1OC1CCCCO1.
What is the InChIKey of (1S,2R,6R,7S,8R)-2,7-dimethyl-8-(oxan-2-yloxy)bicyclo[4.2.0]oct-4-en-3-one?
The InChIKey is UTGKRCFDVHJKJL-UQGPPOJTSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-11-6-7-12(16)10(2)14(11)15(9)18-13-5-3-4-8-17-13/h6-7,9-11,13-15H,3-5,8H2,1-2H3/t9-,10-,11+,13?,14+,15+/m0/s1.
What are the key properties of (1S,2R,6R,7S,8R)-2,7-dimethyl-8-(oxan-2-yloxy)bicyclo[4.2.0]oct-4-en-3-one?
(1S,2R,6R,7S,8R)-2,7-dimethyl-8-(oxan-2-yloxy)bicyclo[4.2.0]oct-4-en-3-one has a molecular weight of 250.34 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8R)-2,7-dimethyl-8-(oxan-2-yloxy)bicyclo[4.2.0]oct-4-en-3-one is sourced from PubChem (CID 10354736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).