(1S,6R,7R,8S)-3-methoxy-1,7-dimethyl-8-(4-methylphenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione

C18H20O3 — CID 10107946

IUPAC(1S,6R,7R,8S)-3-methoxy-1,7-dimethyl-8-(4-methylphenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione
SMILESCOC1=CC(=O)[C@@H]2[C@H](C)[C@@H](c3ccc(C)cc3)[C@]2(C)C1=O
InChIInChI=1S/C18H20O3/c1-10-5-7-12(8-6-10)15-11(2)16-13(19)9-14(21-4)17(20)18(15,16)3/h5-9,11,15-16H,1-4H3/t11-,15+,16+,18+/m1/s1
InChIKeyKVIWJNGXQLGAOI-PYQFNLFUSA-N
MW284.36 g/mol
LogP3.03
Rot. Bonds2

About (1S,6R,7R,8S)-3-methoxy-1,7-dimethyl-8-(4-methylphenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione

(1S,6R,7R,8S)-3-methoxy-1,7-dimethyl-8-(4-methylphenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione (PubChem CID 10107946) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (1S,6R,7R,8S)-3-methoxy-1,7-dimethyl-8-(4-methylphenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione.

Molecular Properties

Compound Name(1S,6R,7R,8S)-3-methoxy-1,7-dimethyl-8-(4-methylphenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione
PubChem CID10107946
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(1S,6R,7R,8S)-3-methoxy-1,7-dimethyl-8-(4-methylphenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione
SMILESCOC1=CC(=O)[C@@H]2[C@H](C)[C@@H](c3ccc(C)cc3)[C@]2(C)C1=O
InChIInChI=1S/C18H20O3/c1-10-5-7-12(8-6-10)15-11(2)16-13(19)9-14(21-4)17(20)18(15,16)3/h5-9,11,15-16H,1-4H3/t11-,15+,16+,18+/m1/s1
InChIKeyKVIWJNGXQLGAOI-PYQFNLFUSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R,8S)-3-methoxy-1,7-dimethyl-8-(4-methylphenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione?
The IUPAC name of (1S,6R,7R,8S)-3-methoxy-1,7-dimethyl-8-(4-methylphenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione (CID 10107946) is (1S,6R,7R,8S)-3-methoxy-1,7-dimethyl-8-(4-methylphenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione.
What is the SMILES notation for (1S,6R,7R,8S)-3-methoxy-1,7-dimethyl-8-(4-methylphenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione?
The canonical SMILES for (1S,6R,7R,8S)-3-methoxy-1,7-dimethyl-8-(4-methylphenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione is COC1=CC(=O)[C@@H]2[C@H](C)[C@@H](c3ccc(C)cc3)[C@]2(C)C1=O.
What is the InChIKey of (1S,6R,7R,8S)-3-methoxy-1,7-dimethyl-8-(4-methylphenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione?
The InChIKey is KVIWJNGXQLGAOI-PYQFNLFUSA-N. The full InChI is InChI=1S/C18H20O3/c1-10-5-7-12(8-6-10)15-11(2)16-13(19)9-14(21-4)17(20)18(15,16)3/h5-9,11,15-16H,1-4H3/t11-,15+,16+,18+/m1/s1.
What are the key properties of (1S,6R,7R,8S)-3-methoxy-1,7-dimethyl-8-(4-methylphenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione?
(1S,6R,7R,8S)-3-methoxy-1,7-dimethyl-8-(4-methylphenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione has a molecular weight of 284.36 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R,8S)-3-methoxy-1,7-dimethyl-8-(4-methylphenyl)bicyclo[4.2.0]oct-3-ene-2,5-dione is sourced from PubChem (CID 10107946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).