[(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

C26H34O6 — CID 162865883

IUPAC[(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
SMILESCC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@H](C)[C@@H]1[C@H]2OC(=O)C=Cc1ccccc1
InChIInChI=1S/C26H34O6/c1-16(2)26-14-20(30-22(29)15-27)25(4,32-26)19-12-10-17(3)23(19)24(26)31-21(28)13-11-18-8-6-5-7-9-18/h5-9,11,13,16-17,19-20,23-24,27H,10,12,14-15H2,1-4H3/t17-,19+,20+,23-,24+,25-,26+/m0/s1
InChIKeyGACOFEKSDCOVMV-OWMMDXGCSA-N
MW442.55 g/mol
LogP3.77
Rot. Bonds6

About [(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

[(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 (PubChem CID 162865883) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162865883
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name[(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
SMILESCC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@H](C)[C@@H]1[C@H]2OC(=O)C=Cc1ccccc1
InChIInChI=1S/C26H34O6/c1-16(2)26-14-20(30-22(29)15-27)25(4,32-26)19-12-10-17(3)23(19)24(26)31-21(28)13-11-18-8-6-5-7-9-18/h5-9,11,13,16-17,19-20,23-24,27H,10,12,14-15H2,1-4H3/t17-,19+,20+,23-,24+,25-,26+/m0/s1
InChIKeyGACOFEKSDCOVMV-OWMMDXGCSA-N
XLogP3.77
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[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,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
[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
[(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
[8-cyclohexyl-1,5-dimethyl-7-[(E)-3-phenylbut-2-enoxy]-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate
CID 137401966
[(1S,2R,7S,8R,10R)-10-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate;[(1S,2R,7S,8R,10R)-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] (2R)-2-hydroxypropanoate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] 2-phenylcyclopropane-1-carboxylate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-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 158061763
(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
[(1S,2R,7S,8R,10R)-8-cyclohexyl-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate
CID 137401978
[(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
[(1S,2R,5R,6R,7S,9R,12S)-12-acetyloxy-2-hydroxy-5-(2-hydroxyacetyl)oxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (Z)-3-phenylprop-2-enoate
CID 162904169

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@H](C)[C@@H]1[C@H]2OC(=O)C=Cc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is GACOFEKSDCOVMV-OWMMDXGCSA-N. The full InChI is InChI=1S/C26H34O6/c1-16(2)26-14-20(30-22(29)15-27)25(4,32-26)19-12-10-17(3)23(19)24(26)31-21(28)13-11-18-8-6-5-7-9-18/h5-9,11,13,16-17,19-20,23-24,27H,10,12,14-15H2,1-4H3/t17-,19+,20+,23-,24+,25-,26+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 442.55 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162865883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).