ethyl (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4-ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoate

C26H36O2 — CID 46863366

IUPACethyl (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4-ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@]1(CC)[C@H]2[C@H](C(C)=C[C@H]1c1ccccc1)[C@H](C)C[C@H]2C
InChIInChI=1S/C26H36O2/c1-7-26(16-20(6)25(27)28-8-2)22(21-12-10-9-11-13-21)15-18(4)23-17(3)14-19(5)24(23)26/h9-13,15-17,19,22-24H,7-8,14H2,1-6H3/b20-16+/t17-,19-,22+,23+,24-,26+/m1/s1
InChIKeyGCCCTNMSEOAYCB-KBPXACQHSA-N
MW380.57 g/mol
LogP6.54
Rot. Bonds5

About ethyl (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4-ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoate

ethyl (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4-ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoate (PubChem CID 46863366) has the molecular formula C26H36O2 and a molecular weight of 380.57 g/mol. Its IUPAC name is ethyl (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4-ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4-ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoate
PubChem CID46863366
Molecular FormulaC26H36O2
Molecular Weight380.57 g/mol
Exact Mass380.27
IUPAC Nameethyl (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4-ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@]1(CC)[C@H]2[C@H](C(C)=C[C@H]1c1ccccc1)[C@H](C)C[C@H]2C
InChIInChI=1S/C26H36O2/c1-7-26(16-20(6)25(27)28-8-2)22(21-12-10-9-11-13-21)15-18(4)23-17(3)14-19(5)24(23)26/h9-13,15-17,19,22-24H,7-8,14H2,1-6H3/b20-16+/t17-,19-,22+,23+,24-,26+/m1/s1
InChIKeyGCCCTNMSEOAYCB-KBPXACQHSA-N
XLogP6.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(1R,3R,3aR,4S,5S,7aR)-4-ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid
CID 162954327
3-(4-ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl)-2-methylprop-2-enoic acid
CID 73074655
diethyl 3,9-diacetyl-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,7-dicarboxylate
CID 101169334
diethyl (3R,4R)-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexene-1,4-dicarboxylate
CID 11036890
ethyl (Z)-3-(4-bromophenyl)-2-[(3R,4R)-4-[(Z)-1-(4-bromophenyl)-3-ethoxy-3-oxoprop-1-en-2-yl]-3-phenyl-4-[(E)-2-phenylethenyl]cyclohexen-1-yl]prop-2-enoate
CID 53492771
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
ethyl 2-methyl-3-(3-phenylprop-2-enoyloxy)prop-2-enoate
CID 57188799
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
ethyl 2-diazo-2-[(1S)-2-phenylcyclopropyl]acetate
CID 137287547
diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate
CID 658963
ethyl acetate;stilbene
CID 159556390

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4-ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4-ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoate (CID 46863366) is ethyl (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4-ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4-ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4-ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/[C@]1(CC)[C@H]2[C@H](C(C)=C[C@H]1c1ccccc1)[C@H](C)C[C@H]2C.
What is the InChIKey of ethyl (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4-ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoate?
The InChIKey is GCCCTNMSEOAYCB-KBPXACQHSA-N. The full InChI is InChI=1S/C26H36O2/c1-7-26(16-20(6)25(27)28-8-2)22(21-12-10-9-11-13-21)15-18(4)23-17(3)14-19(5)24(23)26/h9-13,15-17,19,22-24H,7-8,14H2,1-6H3/b20-16+/t17-,19-,22+,23+,24-,26+/m1/s1.
What are the key properties of ethyl (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4-ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoate?
ethyl (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4-ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoate has a molecular weight of 380.57 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1R,3R,3aR,4S,5S,7aR)-4-ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 46863366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).