[(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

C26H33ClO6 — CID 123808620

IUPAC[(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
SMILESCC(C)C12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C26H33ClO6/c1-15(2)26-13-20(31-22(30)14-28)25(4,33-26)19-11-5-16(3)23(19)24(26)32-21(29)12-8-17-6-9-18(27)10-7-17/h6-10,12,15-16,19-20,23-24,28H,5,11,13-14H2,1-4H3/t16-,19-,20-,23-,24+,25+,26?/m1/s1
InChIKeyFABFBWLCDDLRSJ-UVOFFPCMSA-N
MW477.00 g/mol
LogP4.42
Rot. Bonds6

About [(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

[(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 (PubChem CID 123808620) has the molecular formula C26H33ClO6 and a molecular weight of 477.00 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID123808620
Molecular FormulaC26H33ClO6
Molecular Weight477.00 g/mol
Exact Mass476.20
IUPAC Name[(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
SMILESCC(C)C12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C26H33ClO6/c1-15(2)26-13-20(31-22(30)14-28)25(4,33-26)19-11-5-16(3)23(19)24(26)32-21(29)12-8-17-6-9-18(27)10-7-17/h6-10,12,15-16,19-20,23-24,28H,5,11,13-14H2,1-4H3/t16-,19-,20-,23-,24+,25+,26?/m1/s1
InChIKeyFABFBWLCDDLRSJ-UVOFFPCMSA-N
XLogP4.42
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.00
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)C12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of [(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?
The InChIKey is FABFBWLCDDLRSJ-UVOFFPCMSA-N. The full InChI is InChI=1S/C26H33ClO6/c1-15(2)26-13-20(31-22(30)14-28)25(4,33-26)19-11-5-16(3)23(19)24(26)32-21(29)12-8-17-6-9-18(27)10-7-17/h6-10,12,15-16,19-20,23-24,28H,5,11,13-14H2,1-4H3/t16-,19-,20-,23-,24+,25+,26?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 477.00 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 123808620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).