(1S,6S)-5-methoxy-1-methyl-7,7-bis(4-methylphenyl)-2,8-dioxabicyclo[4.2.0]oct-4-en-3-one

C22H22O4 — CID 101215716

IUPAC(1S,6S)-5-methoxy-1-methyl-7,7-bis(4-methylphenyl)-2,8-dioxabicyclo[4.2.0]oct-4-en-3-one
SMILESCOC1=CC(=O)O[C@]2(C)OC(c3ccc(C)cc3)(c3ccc(C)cc3)[C@H]12
InChIInChI=1S/C22H22O4/c1-14-5-9-16(10-6-14)22(17-11-7-15(2)8-12-17)20-18(24-4)13-19(23)25-21(20,3)26-22/h5-13,20H,1-4H3/t20-,21-/m1/s1
InChIKeyUYCMBLUROPDIAI-NHCUHLMSSA-N
MW350.41 g/mol
LogP4.00
Rot. Bonds3

About (1S,6S)-5-methoxy-1-methyl-7,7-bis(4-methylphenyl)-2,8-dioxabicyclo[4.2.0]oct-4-en-3-one

(1S,6S)-5-methoxy-1-methyl-7,7-bis(4-methylphenyl)-2,8-dioxabicyclo[4.2.0]oct-4-en-3-one (PubChem CID 101215716) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is (1S,6S)-5-methoxy-1-methyl-7,7-bis(4-methylphenyl)-2,8-dioxabicyclo[4.2.0]oct-4-en-3-one.

Molecular Properties

Compound Name(1S,6S)-5-methoxy-1-methyl-7,7-bis(4-methylphenyl)-2,8-dioxabicyclo[4.2.0]oct-4-en-3-one
PubChem CID101215716
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name(1S,6S)-5-methoxy-1-methyl-7,7-bis(4-methylphenyl)-2,8-dioxabicyclo[4.2.0]oct-4-en-3-one
SMILESCOC1=CC(=O)O[C@]2(C)OC(c3ccc(C)cc3)(c3ccc(C)cc3)[C@H]12
InChIInChI=1S/C22H22O4/c1-14-5-9-16(10-6-14)22(17-11-7-15(2)8-12-17)20-18(24-4)13-19(23)25-21(20,3)26-22/h5-13,20H,1-4H3/t20-,21-/m1/s1
InChIKeyUYCMBLUROPDIAI-NHCUHLMSSA-N
XLogP4.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-5-methoxy-1-methyl-7,7-bis(4-methylphenyl)-2,8-dioxabicyclo[4.2.0]oct-4-en-3-one?
The IUPAC name of (1S,6S)-5-methoxy-1-methyl-7,7-bis(4-methylphenyl)-2,8-dioxabicyclo[4.2.0]oct-4-en-3-one (CID 101215716) is (1S,6S)-5-methoxy-1-methyl-7,7-bis(4-methylphenyl)-2,8-dioxabicyclo[4.2.0]oct-4-en-3-one.
What is the SMILES notation for (1S,6S)-5-methoxy-1-methyl-7,7-bis(4-methylphenyl)-2,8-dioxabicyclo[4.2.0]oct-4-en-3-one?
The canonical SMILES for (1S,6S)-5-methoxy-1-methyl-7,7-bis(4-methylphenyl)-2,8-dioxabicyclo[4.2.0]oct-4-en-3-one is COC1=CC(=O)O[C@]2(C)OC(c3ccc(C)cc3)(c3ccc(C)cc3)[C@H]12.
What is the InChIKey of (1S,6S)-5-methoxy-1-methyl-7,7-bis(4-methylphenyl)-2,8-dioxabicyclo[4.2.0]oct-4-en-3-one?
The InChIKey is UYCMBLUROPDIAI-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H22O4/c1-14-5-9-16(10-6-14)22(17-11-7-15(2)8-12-17)20-18(24-4)13-19(23)25-21(20,3)26-22/h5-13,20H,1-4H3/t20-,21-/m1/s1.
What are the key properties of (1S,6S)-5-methoxy-1-methyl-7,7-bis(4-methylphenyl)-2,8-dioxabicyclo[4.2.0]oct-4-en-3-one?
(1S,6S)-5-methoxy-1-methyl-7,7-bis(4-methylphenyl)-2,8-dioxabicyclo[4.2.0]oct-4-en-3-one has a molecular weight of 350.41 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-5-methoxy-1-methyl-7,7-bis(4-methylphenyl)-2,8-dioxabicyclo[4.2.0]oct-4-en-3-one is sourced from PubChem (CID 101215716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).