6,6-dimethyl-4-[(3-phenoxyphenyl)methoxy]-3-oxabicyclo[3.1.0]hexan-2-one

C20H20O4 — CID 12889159

IUPAC6,6-dimethyl-4-[(3-phenoxyphenyl)methoxy]-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)C2C(=O)OC(OCc3cccc(Oc4ccccc4)c3)C21
InChIInChI=1S/C20H20O4/c1-20(2)16-17(20)19(24-18(16)21)22-12-13-7-6-10-15(11-13)23-14-8-4-3-5-9-14/h3-11,16-17,19H,12H2,1-2H3
InChIKeyOFKKJAMSAIPRTB-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.15
Rot. Bonds5

About 6,6-dimethyl-4-[(3-phenoxyphenyl)methoxy]-3-oxabicyclo[3.1.0]hexan-2-one

6,6-dimethyl-4-[(3-phenoxyphenyl)methoxy]-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 12889159) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 6,6-dimethyl-4-[(3-phenoxyphenyl)methoxy]-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name6,6-dimethyl-4-[(3-phenoxyphenyl)methoxy]-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID12889159
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name6,6-dimethyl-4-[(3-phenoxyphenyl)methoxy]-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)C2C(=O)OC(OCc3cccc(Oc4ccccc4)c3)C21
InChIInChI=1S/C20H20O4/c1-20(2)16-17(20)19(24-18(16)21)22-12-13-7-6-10-15(11-13)23-14-8-4-3-5-9-14/h3-11,16-17,19H,12H2,1-2H3
InChIKeyOFKKJAMSAIPRTB-UHFFFAOYSA-N
XLogP4.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-6,6-dimethyl-4-[(1S)-1-(3-phenoxyphenyl)ethoxy]-3-oxabicyclo[3.1.0]hexan-2-one
CID 70528742
2-[2-[(3-phenoxyphenyl)methoxy]oxolan-3-yl]propan-2-ol
CID 70554587
1-[[(1S,2R,3R)-2-chloro-1-methyl-3-phenylcyclopropyl]methoxymethyl]-3-phenoxybenzene
CID 15253636
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid
CID 54325367
3,4,5-tris(phenylmethoxy)oxolan-2-one
CID 85325840
(3-phenoxyphenyl)methyl 2-formyl-1-methylcyclopropane-1-carboxylate
CID 140969500
(3-phenoxyphenyl)methyl 3-(1-cyano-2-phenylethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54012056
(5S)-4-hydroxy-3,5-dimethyl-5-[(3-phenoxyphenyl)methyl]thiophen-2-one
CID 136764898
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
dideuterio-(3-phenoxyphenyl)methanol
CID 12604006
(3-phenoxyphenyl)methyl 2,3-dichloro-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylate
CID 13044731

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-4-[(3-phenoxyphenyl)methoxy]-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 6,6-dimethyl-4-[(3-phenoxyphenyl)methoxy]-3-oxabicyclo[3.1.0]hexan-2-one (CID 12889159) is 6,6-dimethyl-4-[(3-phenoxyphenyl)methoxy]-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 6,6-dimethyl-4-[(3-phenoxyphenyl)methoxy]-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 6,6-dimethyl-4-[(3-phenoxyphenyl)methoxy]-3-oxabicyclo[3.1.0]hexan-2-one is CC1(C)C2C(=O)OC(OCc3cccc(Oc4ccccc4)c3)C21.
What is the InChIKey of 6,6-dimethyl-4-[(3-phenoxyphenyl)methoxy]-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is OFKKJAMSAIPRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-20(2)16-17(20)19(24-18(16)21)22-12-13-7-6-10-15(11-13)23-14-8-4-3-5-9-14/h3-11,16-17,19H,12H2,1-2H3.
What are the key properties of 6,6-dimethyl-4-[(3-phenoxyphenyl)methoxy]-3-oxabicyclo[3.1.0]hexan-2-one?
6,6-dimethyl-4-[(3-phenoxyphenyl)methoxy]-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 324.38 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-4-[(3-phenoxyphenyl)methoxy]-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 12889159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).