(4R)-6,6-dimethyl-4-[(1S)-1-(3-phenoxyphenyl)ethoxy]-3-oxabicyclo[3.1.0]hexan-2-one

C21H22O4 — CID 70528742

IUPAC(4R)-6,6-dimethyl-4-[(1S)-1-(3-phenoxyphenyl)ethoxy]-3-oxabicyclo[3.1.0]hexan-2-one
SMILESC[C@H](O[C@@H]1OC(=O)C2C1C2(C)C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H22O4/c1-13(23-20-18-17(19(22)25-20)21(18,2)3)14-8-7-11-16(12-14)24-15-9-5-4-6-10-15/h4-13,17-18,20H,1-3H3/t13-,17?,18?,20+/m0/s1
InChIKeyYFFFDDDHOYAWOI-GOWUAHTQSA-N
MW338.40 g/mol
LogP4.71
Rot. Bonds5

About (4R)-6,6-dimethyl-4-[(1S)-1-(3-phenoxyphenyl)ethoxy]-3-oxabicyclo[3.1.0]hexan-2-one

(4R)-6,6-dimethyl-4-[(1S)-1-(3-phenoxyphenyl)ethoxy]-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 70528742) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is (4R)-6,6-dimethyl-4-[(1S)-1-(3-phenoxyphenyl)ethoxy]-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(4R)-6,6-dimethyl-4-[(1S)-1-(3-phenoxyphenyl)ethoxy]-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID70528742
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name(4R)-6,6-dimethyl-4-[(1S)-1-(3-phenoxyphenyl)ethoxy]-3-oxabicyclo[3.1.0]hexan-2-one
SMILESC[C@H](O[C@@H]1OC(=O)C2C1C2(C)C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H22O4/c1-13(23-20-18-17(19(22)25-20)21(18,2)3)14-8-7-11-16(12-14)24-15-9-5-4-6-10-15/h4-13,17-18,20H,1-3H3/t13-,17?,18?,20+/m0/s1
InChIKeyYFFFDDDHOYAWOI-GOWUAHTQSA-N
XLogP4.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R)-6,6-dimethyl-4-[(1S)-1-(3-phenoxyphenyl)ethoxy]-3-oxabicyclo[3.1.0]hexan-2-one with MolForge

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Related Compounds

6,6-dimethyl-4-[(3-phenoxyphenyl)methoxy]-3-oxabicyclo[3.1.0]hexan-2-one
CID 12889159
(4R,5R)-4-(2-bromopropan-2-yl)-5-[1-(3-phenoxyphenyl)ethoxy]oxolan-2-one
CID 86739366
1-(3-phenoxyphenyl)ethanol
CID 12882419
(2R)-2-(3-phenoxyphenyl)propanal
CID 92977533
1-(3-phenoxyphenyl)ethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12855373
N,N-dimethyl-2-(3-phenoxyphenyl)propanamide
CID 21328452
(2R)-2-[3-[1-(3-phenoxyphenyl)ethoxy]phenoxy]cyclopropane-1-carboxylic acid
CID 143583608
(2S)-2-(3-phenoxyphenyl)propanenitrile
CID 90362403
dimethylamino 2-(3-phenoxyphenyl)propanoate
CID 174905214
1,3-bis(3-propan-2-ylphenoxy)benzene
CID 90260311
(1S,2R)-1-amino-1-(3-phenoxyphenyl)propan-2-ol
CID 171266953
(2S,3R,4S)-4-(3-phenoxyphenyl)pentane-2,3-diol
CID 135050581

Frequently Asked Questions

What is the IUPAC name of (4R)-6,6-dimethyl-4-[(1S)-1-(3-phenoxyphenyl)ethoxy]-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (4R)-6,6-dimethyl-4-[(1S)-1-(3-phenoxyphenyl)ethoxy]-3-oxabicyclo[3.1.0]hexan-2-one (CID 70528742) is (4R)-6,6-dimethyl-4-[(1S)-1-(3-phenoxyphenyl)ethoxy]-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (4R)-6,6-dimethyl-4-[(1S)-1-(3-phenoxyphenyl)ethoxy]-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (4R)-6,6-dimethyl-4-[(1S)-1-(3-phenoxyphenyl)ethoxy]-3-oxabicyclo[3.1.0]hexan-2-one is C[C@H](O[C@@H]1OC(=O)C2C1C2(C)C)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (4R)-6,6-dimethyl-4-[(1S)-1-(3-phenoxyphenyl)ethoxy]-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is YFFFDDDHOYAWOI-GOWUAHTQSA-N. The full InChI is InChI=1S/C21H22O4/c1-13(23-20-18-17(19(22)25-20)21(18,2)3)14-8-7-11-16(12-14)24-15-9-5-4-6-10-15/h4-13,17-18,20H,1-3H3/t13-,17?,18?,20+/m0/s1.
What are the key properties of (4R)-6,6-dimethyl-4-[(1S)-1-(3-phenoxyphenyl)ethoxy]-3-oxabicyclo[3.1.0]hexan-2-one?
(4R)-6,6-dimethyl-4-[(1S)-1-(3-phenoxyphenyl)ethoxy]-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 338.40 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6,6-dimethyl-4-[(1S)-1-(3-phenoxyphenyl)ethoxy]-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 70528742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).