[(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate

C27H36O5 — CID 164903423

IUPAC[(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@]2(C)CC[C@@]34C[C@@H]2C(C)(C)[C@@H]3CC[C@H]4C)ccc1OC(C)=O
InChIInChI=1S/C27H36O5/c1-17-7-11-22-25(3,4)23-16-27(17,22)14-13-26(23,5)32-24(29)12-9-19-8-10-20(31-18(2)28)21(15-19)30-6/h8-10,12,15,17,22-23H,7,11,13-14,16H2,1-6H3/b12-9+/t17-,22+,23-,26-,27+/m1/s1
InChIKeyFWTKYZHGHDAAGQ-TUOTZWKRSA-N
MW440.58 g/mol
LogP5.81
Rot. Bonds5

About [(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate

[(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 164903423) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is [(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
PubChem CID164903423
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name[(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@]2(C)CC[C@@]34C[C@@H]2C(C)(C)[C@@H]3CC[C@H]4C)ccc1OC(C)=O
InChIInChI=1S/C27H36O5/c1-17-7-11-22-25(3,4)23-16-27(17,22)14-13-26(23,5)32-24(29)12-9-19-8-10-20(31-18(2)28)21(15-19)30-6/h8-10,12,15,17,22-23H,7,11,13-14,16H2,1-6H3/b12-9+/t17-,22+,23-,26-,27+/m1/s1
InChIKeyFWTKYZHGHDAAGQ-TUOTZWKRSA-N
XLogP5.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[2-hydroxy-4-[(E)-3-oxo-3-[[(1S,2S,5S,7S,8S)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]prop-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 174240211
[4-[(E)-3-[(4,4-dimethylcyclohexyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 19004770
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
methyl 4-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]-1-methylcyclohexane-1-carboxylate
CID 139608671
(2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 71569085
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408
[2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate
CID 108754214
(4-acetamidophenyl) 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 68927471
[(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate
CID 59923297
[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate
CID 9012463
3-(3,4-dimethoxyphenyl)-1-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-en-1-one
CID 2795042
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate (CID 164903423) is [(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@]2(C)CC[C@@]34C[C@@H]2C(C)(C)[C@@H]3CC[C@H]4C)ccc1OC(C)=O.
What is the InChIKey of [(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is FWTKYZHGHDAAGQ-TUOTZWKRSA-N. The full InChI is InChI=1S/C27H36O5/c1-17-7-11-22-25(3,4)23-16-27(17,22)14-13-26(23,5)32-24(29)12-9-19-8-10-20(31-18(2)28)21(15-19)30-6/h8-10,12,15,17,22-23H,7,11,13-14,16H2,1-6H3/b12-9+/t17-,22+,23-,26-,27+/m1/s1.
What are the key properties of [(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate?
[(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 440.58 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 164903423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).