[2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-(3-cyanophenyl)prop-2-enoate

C32H39NO6 — CID 168783180

IUPAC[2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-(3-cyanophenyl)prop-2-enoate
SMILESC=CC1(C)C[C@@H](OC(=O)COC(=O)/C=C/c2cccc(C#N)c2)[C@@]2(C)[C@@H]3C(=O)CCC3(CC[C@@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H39NO6/c1-6-30(4)17-25(39-27(36)19-38-26(35)11-10-22-8-7-9-23(16-22)18-33)31(5)20(2)12-14-32(21(3)29(30)37)15-13-24(34)28(31)32/h6-11,16,20-21,25,28-29,37H,1,12-15,17,19H2,2-5H3/b11-10+/t20-,21-,25+,28-,29-,30?,31-,32?/m0/s1
InChIKeyQKQXDOMPLRKBMD-ZVQGCZPISA-N
MW533.67 g/mol
LogP5.02
Rot. Bonds6

About [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-(3-cyanophenyl)prop-2-enoate

[2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-(3-cyanophenyl)prop-2-enoate (PubChem CID 168783180) has the molecular formula C32H39NO6 and a molecular weight of 533.67 g/mol. Its IUPAC name is [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-(3-cyanophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-(3-cyanophenyl)prop-2-enoate
PubChem CID168783180
Molecular FormulaC32H39NO6
Molecular Weight533.67 g/mol
Exact Mass533.28
IUPAC Name[2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-(3-cyanophenyl)prop-2-enoate
SMILESC=CC1(C)C[C@@H](OC(=O)COC(=O)/C=C/c2cccc(C#N)c2)[C@@]2(C)[C@@H]3C(=O)CCC3(CC[C@@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H39NO6/c1-6-30(4)17-25(39-27(36)19-38-26(35)11-10-22-8-7-9-23(16-22)18-33)31(5)20(2)12-14-32(21(3)29(30)37)15-13-24(34)28(31)32/h6-11,16,20-21,25,28-29,37H,1,12-15,17,19H2,2-5H3/b11-10+/t20-,21-,25+,28-,29-,30?,31-,32?/m0/s1
InChIKeyQKQXDOMPLRKBMD-ZVQGCZPISA-N
XLogP5.02
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-(3-cyanophenyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-(3-cyanophenyl)prop-2-enoate?
The IUPAC name of [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-(3-cyanophenyl)prop-2-enoate (CID 168783180) is [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-(3-cyanophenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-(3-cyanophenyl)prop-2-enoate?
The canonical SMILES for [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-(3-cyanophenyl)prop-2-enoate is C=CC1(C)C[C@@H](OC(=O)COC(=O)/C=C/c2cccc(C#N)c2)[C@@]2(C)[C@@H]3C(=O)CCC3(CC[C@@H]2C)[C@@H](C)[C@@H]1O.
What is the InChIKey of [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-(3-cyanophenyl)prop-2-enoate?
The InChIKey is QKQXDOMPLRKBMD-ZVQGCZPISA-N. The full InChI is InChI=1S/C32H39NO6/c1-6-30(4)17-25(39-27(36)19-38-26(35)11-10-22-8-7-9-23(16-22)18-33)31(5)20(2)12-14-32(21(3)29(30)37)15-13-24(34)28(31)32/h6-11,16,20-21,25,28-29,37H,1,12-15,17,19H2,2-5H3/b11-10+/t20-,21-,25+,28-,29-,30?,31-,32?/m0/s1.
What are the key properties of [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-(3-cyanophenyl)prop-2-enoate?
[2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-(3-cyanophenyl)prop-2-enoate has a molecular weight of 533.67 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-(3-cyanophenyl)prop-2-enoate is sourced from PubChem (CID 168783180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).