(2S,4R,6R)-5,5-dimethyl-6-(2-oxobutyl)-4-phenylmethoxyoxane-2-carbonitrile

C19H25NO3 — CID 102346749

IUPAC(2S,4R,6R)-5,5-dimethyl-6-(2-oxobutyl)-4-phenylmethoxyoxane-2-carbonitrile
SMILESCCC(=O)C[C@H]1O[C@H](C#N)C[C@@H](OCc2ccccc2)C1(C)C
InChIInChI=1S/C19H25NO3/c1-4-15(21)10-18-19(2,3)17(11-16(12-20)23-18)22-13-14-8-6-5-7-9-14/h5-9,16-18H,4,10-11,13H2,1-3H3/t16-,17+,18+/m0/s1
InChIKeyHIBACXHYZOOOEU-RCCFBDPRSA-N
MW315.41 g/mol
LogP3.65
Rot. Bonds6

About (2S,4R,6R)-5,5-dimethyl-6-(2-oxobutyl)-4-phenylmethoxyoxane-2-carbonitrile

(2S,4R,6R)-5,5-dimethyl-6-(2-oxobutyl)-4-phenylmethoxyoxane-2-carbonitrile (PubChem CID 102346749) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (2S,4R,6R)-5,5-dimethyl-6-(2-oxobutyl)-4-phenylmethoxyoxane-2-carbonitrile.

Molecular Properties

Compound Name(2S,4R,6R)-5,5-dimethyl-6-(2-oxobutyl)-4-phenylmethoxyoxane-2-carbonitrile
PubChem CID102346749
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(2S,4R,6R)-5,5-dimethyl-6-(2-oxobutyl)-4-phenylmethoxyoxane-2-carbonitrile
SMILESCCC(=O)C[C@H]1O[C@H](C#N)C[C@@H](OCc2ccccc2)C1(C)C
InChIInChI=1S/C19H25NO3/c1-4-15(21)10-18-19(2,3)17(11-16(12-20)23-18)22-13-14-8-6-5-7-9-14/h5-9,16-18H,4,10-11,13H2,1-3H3/t16-,17+,18+/m0/s1
InChIKeyHIBACXHYZOOOEU-RCCFBDPRSA-N
XLogP3.65
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,4R,6R)-5,5-dimethyl-6-(2-oxobutyl)-4-phenylmethoxyoxane-2-carbonitrile with MolForge

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Related Compounds

1-(4-phenylmethoxycyclohexyl)butan-2-one
CID 91074255
3-[(1S,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl]-1-[(3-hydroxycyclobutyl)methyl]-1-methylurea
CID 100661835
(1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one
CID 11265435
N-ethyl-2,2-dimethyl-3-phenylmethoxycyclobutan-1-amine
CID 66358982
(1S,5R,7R)-6,6-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
CID 11140353
6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile
CID 73175458
(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonitrile
CID 11608796
1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one
CID 139464702
4,7,7-trimethyl-3-phenylmethoxy-6-oxabicyclo[3.2.1]octan-4-ol
CID 141490840
(3R)-2,2-dimethyl-3-phenylmethoxycyclobutan-1-one
CID 97041960
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310

Frequently Asked Questions

What is the IUPAC name of (2S,4R,6R)-5,5-dimethyl-6-(2-oxobutyl)-4-phenylmethoxyoxane-2-carbonitrile?
The IUPAC name of (2S,4R,6R)-5,5-dimethyl-6-(2-oxobutyl)-4-phenylmethoxyoxane-2-carbonitrile (CID 102346749) is (2S,4R,6R)-5,5-dimethyl-6-(2-oxobutyl)-4-phenylmethoxyoxane-2-carbonitrile.
What is the SMILES notation for (2S,4R,6R)-5,5-dimethyl-6-(2-oxobutyl)-4-phenylmethoxyoxane-2-carbonitrile?
The canonical SMILES for (2S,4R,6R)-5,5-dimethyl-6-(2-oxobutyl)-4-phenylmethoxyoxane-2-carbonitrile is CCC(=O)C[C@H]1O[C@H](C#N)C[C@@H](OCc2ccccc2)C1(C)C.
What is the InChIKey of (2S,4R,6R)-5,5-dimethyl-6-(2-oxobutyl)-4-phenylmethoxyoxane-2-carbonitrile?
The InChIKey is HIBACXHYZOOOEU-RCCFBDPRSA-N. The full InChI is InChI=1S/C19H25NO3/c1-4-15(21)10-18-19(2,3)17(11-16(12-20)23-18)22-13-14-8-6-5-7-9-14/h5-9,16-18H,4,10-11,13H2,1-3H3/t16-,17+,18+/m0/s1.
What are the key properties of (2S,4R,6R)-5,5-dimethyl-6-(2-oxobutyl)-4-phenylmethoxyoxane-2-carbonitrile?
(2S,4R,6R)-5,5-dimethyl-6-(2-oxobutyl)-4-phenylmethoxyoxane-2-carbonitrile has a molecular weight of 315.41 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6R)-5,5-dimethyl-6-(2-oxobutyl)-4-phenylmethoxyoxane-2-carbonitrile is sourced from PubChem (CID 102346749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).