ethyl (1S,2S,5R,6S)-7-hexyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate

C24H30O2 — CID 102379862

IUPACethyl (1S,2S,5R,6S)-7-hexyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
SMILESCCCCCCC1=C[C@@H]2C[C@H]1[C@H]1C(c3ccccc3)=C(C(=O)OCC)[C@H]12
InChIInChI=1S/C24H30O2/c1-3-5-6-8-13-17-14-18-15-19(17)22-20(16-11-9-7-10-12-16)23(21(18)22)24(25)26-4-2/h7,9-12,14,18-19,21-22H,3-6,8,13,15H2,1-2H3/t18-,19-,21+,22+/m1/s1
InChIKeyJTDXHGJUIFYWFM-WKDRNLAYSA-N
MW350.50 g/mol
LogP5.80
Rot. Bonds8

About ethyl (1S,2S,5R,6S)-7-hexyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate

ethyl (1S,2S,5R,6S)-7-hexyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate (PubChem CID 102379862) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is ethyl (1S,2S,5R,6S)-7-hexyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,5R,6S)-7-hexyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
PubChem CID102379862
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Nameethyl (1S,2S,5R,6S)-7-hexyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
SMILESCCCCCCC1=C[C@@H]2C[C@H]1[C@H]1C(c3ccccc3)=C(C(=O)OCC)[C@H]12
InChIInChI=1S/C24H30O2/c1-3-5-6-8-13-17-14-18-15-19(17)22-20(16-11-9-7-10-12-16)23(21(18)22)24(25)26-4-2/h7,9-12,14,18-19,21-22H,3-6,8,13,15H2,1-2H3/t18-,19-,21+,22+/m1/s1
InChIKeyJTDXHGJUIFYWFM-WKDRNLAYSA-N
XLogP5.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,2S,5R,6S,9R)-4,9-diphenyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 24778104
ethyl (1S,2R,5S,6R,9R)-9-acetyloxy-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
CID 101154723
3-O-ethyl 8-O-methyl (1R,2S,5R,6R,8R)-4-phenyltricyclo[4.2.1.02,5]non-3-ene-3,8-dicarboxylate
CID 101083927
ethyl 2-butylimino-4,6-diphenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 135475281
diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate
CID 21217000
ethyl 2-decyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241116
ethyl 4-pentyl-2-phenylquinoline-3-carboxylate
CID 45141730
ethyl 1-hexyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 102046008
ethyl 4-octyl-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
CID 10644011
ethyl 4-octylbenzoate
CID 19591720
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
ethyl (1S,2R,6S,7S,9S)-9-hydroxy-5-oxo-4-phenyltricyclo[5.2.1.02,6]dec-3-ene-3-carboxylate
CID 101103644

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,5R,6S)-7-hexyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate?
The IUPAC name of ethyl (1S,2S,5R,6S)-7-hexyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate (CID 102379862) is ethyl (1S,2S,5R,6S)-7-hexyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate.
What is the SMILES notation for ethyl (1S,2S,5R,6S)-7-hexyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate?
The canonical SMILES for ethyl (1S,2S,5R,6S)-7-hexyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate is CCCCCCC1=C[C@@H]2C[C@H]1[C@H]1C(c3ccccc3)=C(C(=O)OCC)[C@H]12.
What is the InChIKey of ethyl (1S,2S,5R,6S)-7-hexyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate?
The InChIKey is JTDXHGJUIFYWFM-WKDRNLAYSA-N. The full InChI is InChI=1S/C24H30O2/c1-3-5-6-8-13-17-14-18-15-19(17)22-20(16-11-9-7-10-12-16)23(21(18)22)24(25)26-4-2/h7,9-12,14,18-19,21-22H,3-6,8,13,15H2,1-2H3/t18-,19-,21+,22+/m1/s1.
What are the key properties of ethyl (1S,2S,5R,6S)-7-hexyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate?
ethyl (1S,2S,5R,6S)-7-hexyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate has a molecular weight of 350.50 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,5R,6S)-7-hexyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate is sourced from PubChem (CID 102379862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).