[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] (2R)-oxirane-2-carboxylate

C27H34O6 — CID 155815100

IUPAC[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] (2R)-oxirane-2-carboxylate
SMILESCC(C)[C@@]12C[C@@H](OC(=O)[C@H]3CO3)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C27H34O6/c1-16(2)27-14-21(31-25(29)20-15-30-20)26(4,33-27)19-12-10-17(3)23(19)24(27)32-22(28)13-11-18-8-6-5-7-9-18/h5-9,11,13,16-17,19-21,23-24H,10,12,14-15H2,1-4H3/b13-11+/t17-,19-,20-,21-,23-,24+,26+,27-/m1/s1
InChIKeyMMWITVMCPREGKY-PMCMQEFQSA-N
MW454.56 g/mol
LogP4.17
Rot. Bonds6

About [(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] (2R)-oxirane-2-carboxylate

[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] (2R)-oxirane-2-carboxylate (PubChem CID 155815100) has the molecular formula C27H34O6 and a molecular weight of 454.56 g/mol. Its IUPAC name is [(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] (2R)-oxirane-2-carboxylate.

Molecular Properties

Compound Name[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] (2R)-oxirane-2-carboxylate
PubChem CID155815100
Molecular FormulaC27H34O6
Molecular Weight454.56 g/mol
Exact Mass454.24
IUPAC Name[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] (2R)-oxirane-2-carboxylate
SMILESCC(C)[C@@]12C[C@@H](OC(=O)[C@H]3CO3)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C27H34O6/c1-16(2)27-14-21(31-25(29)20-15-30-20)26(4,33-27)19-12-10-17(3)23(19)24(27)32-22(28)13-11-18-8-6-5-7-9-18/h5-9,11,13,16-17,19-21,23-24H,10,12,14-15H2,1-4H3/b13-11+/t17-,19-,20-,21-,23-,24+,26+,27-/m1/s1
InChIKeyMMWITVMCPREGKY-PMCMQEFQSA-N
XLogP4.17
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] (2R)-oxirane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2R,5S,6S,7R,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate
CID 162865883
[10-[2-[bromo(methyl)amino]acetyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate
CID 123175221
[(1S,2R,5R,6R,7S,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 123808620
[8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate
CID 137401720
(1,5-dimethyl-10-propanoyloxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) 2,3-dichloro-3-phenylpropanoate
CID 89472443
(1,5-dimethyl-10-oxo-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate;(10-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate
CID 159834876
[(3R,3aR,4S,7R,8aR)-8-hydroxy-7-[(2-hydroxyacetyl)amino]-5-iodo-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,4,6,7,8a-octahydroazulen-4-yl] (E)-3-phenylprop-2-enoate
CID 118301982
[(1S,2R,7S,8R,10R)-10-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate
CID 122635058
[1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 122635046
[(1S,2R,7S,8R,10R)-1,5-dimethyl-7-(3-phenylprop-2-enoyloxy)-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 140868870
(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate
CID 73384877
(1,5-dimethyl-10-oxo-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate;7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one;(E)-3-phenylbut-2-enoic acid
CID 159185037

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] (2R)-oxirane-2-carboxylate?
The IUPAC name of [(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] (2R)-oxirane-2-carboxylate (CID 155815100) is [(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] (2R)-oxirane-2-carboxylate.
What is the SMILES notation for [(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] (2R)-oxirane-2-carboxylate?
The canonical SMILES for [(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] (2R)-oxirane-2-carboxylate is CC(C)[C@@]12C[C@@H](OC(=O)[C@H]3CO3)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] (2R)-oxirane-2-carboxylate?
The InChIKey is MMWITVMCPREGKY-PMCMQEFQSA-N. The full InChI is InChI=1S/C27H34O6/c1-16(2)27-14-21(31-25(29)20-15-30-20)26(4,33-27)19-12-10-17(3)23(19)24(27)32-22(28)13-11-18-8-6-5-7-9-18/h5-9,11,13,16-17,19-21,23-24H,10,12,14-15H2,1-4H3/b13-11+/t17-,19-,20-,21-,23-,24+,26+,27-/m1/s1.
What are the key properties of [(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] (2R)-oxirane-2-carboxylate?
[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] (2R)-oxirane-2-carboxylate has a molecular weight of 454.56 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] (2R)-oxirane-2-carboxylate is sourced from PubChem (CID 155815100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).