(1R,2S,3R,4S,5S)-3-ethyl-2,3-dimethyl-4-phenyltricyclo[3.2.0.02,4]heptane

C17H22 — CID 124835319

IUPAC(1R,2S,3R,4S,5S)-3-ethyl-2,3-dimethyl-4-phenyltricyclo[3.2.0.02,4]heptane
SMILESCC[C@]1(C)[C@]2(C)[C@@H]3CC[C@@H]3[C@]12c1ccccc1
InChIInChI=1S/C17H22/c1-4-15(2)16(3)13-10-11-14(13)17(15,16)12-8-6-5-7-9-12/h5-9,13-14H,4,10-11H2,1-3H3/t13-,14+,15-,16+,17-/m1/s1
InChIKeyPTZXKJVXMGQINX-BPKGMFCQSA-N
MW226.36 g/mol
LogP4.40
Rot. Bonds2

About (1R,2S,3R,4S,5S)-3-ethyl-2,3-dimethyl-4-phenyltricyclo[3.2.0.02,4]heptane

(1R,2S,3R,4S,5S)-3-ethyl-2,3-dimethyl-4-phenyltricyclo[3.2.0.02,4]heptane (PubChem CID 124835319) has the molecular formula C17H22 and a molecular weight of 226.36 g/mol. Its IUPAC name is (1R,2S,3R,4S,5S)-3-ethyl-2,3-dimethyl-4-phenyltricyclo[3.2.0.02,4]heptane.

Molecular Properties

Compound Name(1R,2S,3R,4S,5S)-3-ethyl-2,3-dimethyl-4-phenyltricyclo[3.2.0.02,4]heptane
PubChem CID124835319
Molecular FormulaC17H22
Molecular Weight226.36 g/mol
Exact Mass226.17
IUPAC Name(1R,2S,3R,4S,5S)-3-ethyl-2,3-dimethyl-4-phenyltricyclo[3.2.0.02,4]heptane
SMILESCC[C@]1(C)[C@]2(C)[C@@H]3CC[C@@H]3[C@]12c1ccccc1
InChIInChI=1S/C17H22/c1-4-15(2)16(3)13-10-11-14(13)17(15,16)12-8-6-5-7-9-12/h5-9,13-14H,4,10-11H2,1-3H3/t13-,14+,15-,16+,17-/m1/s1
InChIKeyPTZXKJVXMGQINX-BPKGMFCQSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1R,2S,3R,4S,5S)-3-ethyl-2,3-dimethyl-4-phenyltricyclo[3.2.0.02,4]heptane with MolForge

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Related Compounds

(1S,2R,3S,4S,5S)-2,3-dimethyl-4-phenyl-3-propyltricyclo[3.2.0.02,4]heptane
CID 98557042
3,3-didecoxy-2,4-diphenyltricyclo[3.3.0.02,4]octane
CID 102048100
(1S,2R,5R,6R,9R)-9-ethyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene
CID 124835458
(1,2-dimethyl-2-phenylcyclopropyl)benzene
CID 3657661
cis-(2S,3R)-3-cyclohexyl-2-ethyl-2-phenylcyclobutan-1-one
CID 135023929
(1R,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]non-7-ene
CID 94037145
3-ethyl-3,4-dimethyl-2,2-diphenyloxetane
CID 165355883
CID 101478464
CID 101478464
(4S,5R)-5-ethyl-4-fluoro-5-phenyloxolan-2-one
CID 132559975
[1-methyl-4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 139782194
[(2R,3R)-2-ethyl-3-methyl-3-phenyloxiran-2-yl]methanol
CID 101403804
(2-ethyl-2-methylcyclobutyl)benzene
CID 173466674

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,5S)-3-ethyl-2,3-dimethyl-4-phenyltricyclo[3.2.0.02,4]heptane?
The IUPAC name of (1R,2S,3R,4S,5S)-3-ethyl-2,3-dimethyl-4-phenyltricyclo[3.2.0.02,4]heptane (CID 124835319) is (1R,2S,3R,4S,5S)-3-ethyl-2,3-dimethyl-4-phenyltricyclo[3.2.0.02,4]heptane.
What is the SMILES notation for (1R,2S,3R,4S,5S)-3-ethyl-2,3-dimethyl-4-phenyltricyclo[3.2.0.02,4]heptane?
The canonical SMILES for (1R,2S,3R,4S,5S)-3-ethyl-2,3-dimethyl-4-phenyltricyclo[3.2.0.02,4]heptane is CC[C@]1(C)[C@]2(C)[C@@H]3CC[C@@H]3[C@]12c1ccccc1.
What is the InChIKey of (1R,2S,3R,4S,5S)-3-ethyl-2,3-dimethyl-4-phenyltricyclo[3.2.0.02,4]heptane?
The InChIKey is PTZXKJVXMGQINX-BPKGMFCQSA-N. The full InChI is InChI=1S/C17H22/c1-4-15(2)16(3)13-10-11-14(13)17(15,16)12-8-6-5-7-9-12/h5-9,13-14H,4,10-11H2,1-3H3/t13-,14+,15-,16+,17-/m1/s1.
What are the key properties of (1R,2S,3R,4S,5S)-3-ethyl-2,3-dimethyl-4-phenyltricyclo[3.2.0.02,4]heptane?
(1R,2S,3R,4S,5S)-3-ethyl-2,3-dimethyl-4-phenyltricyclo[3.2.0.02,4]heptane has a molecular weight of 226.36 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,5S)-3-ethyl-2,3-dimethyl-4-phenyltricyclo[3.2.0.02,4]heptane is sourced from PubChem (CID 124835319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).