[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

C29H40O5 — CID 174240211

IUPAC[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
SMILESC[C@H]1CC[C@H]2C(C)(C)[C@@H]3C[C@@]12CC[C@]3(C)OC(=O)/C=C/c1ccc(OC(=O)C(C)(C)C)c(O)c1
InChIInChI=1S/C29H40O5/c1-18-8-12-22-27(5,6)23-17-29(18,22)15-14-28(23,7)34-24(31)13-10-19-9-11-21(20(30)16-19)33-25(32)26(2,3)4/h9-11,13,16,18,22-23,30H,8,12,14-15,17H2,1-7H3/b13-10+/t18-,22-,23-,28-,29-/m0/s1
InChIKeyOLLXWKGYEVVGAN-DZSYKKIBSA-N
MW468.63 g/mol
LogP6.53
Rot. Bonds4

About [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

[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 (PubChem CID 174240211) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID174240211
Molecular FormulaC29H40O5
Molecular Weight468.63 g/mol
Exact Mass468.29
IUPAC Name[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
SMILESC[C@H]1CC[C@H]2C(C)(C)[C@@H]3C[C@@]12CC[C@]3(C)OC(=O)/C=C/c1ccc(OC(=O)C(C)(C)C)c(O)c1
InChIInChI=1S/C29H40O5/c1-18-8-12-22-27(5,6)23-17-29(18,22)15-14-28(23,7)34-24(31)13-10-19-9-11-21(20(30)16-19)33-25(32)26(2,3)4/h9-11,13,16,18,22-23,30H,8,12,14-15,17H2,1-7H3/b13-10+/t18-,22-,23-,28-,29-/m0/s1
InChIKeyOLLXWKGYEVVGAN-DZSYKKIBSA-N
XLogP6.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 56.53
H-Bond Donors ≤ 51
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 [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 with MolForge

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Related Compounds

[(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
[(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate
CID 59923297
2-piperidin-4-ylpropan-2-yl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 155075540
trans-methyl (3R,5R)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylate
CID 163194771
[1-[6-[(E)-3-[(2S)-butan-2-yl]oxy-3-oxoprop-1-enyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
CID 87867859
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
[4-hydroxy-7-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 58413419
[(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163193144
28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163069021
methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate
CID 71376777
(1R,2R,3R,4R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2,4-dihydroxycyclohexane-1-carboxylic acid
CID 97050299
3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,2,2-trihydroxycyclohexane-1-carboxylic acid
CID 68828131

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@H]1CC[C@H]2C(C)(C)[C@@H]3C[C@@]12CC[C@]3(C)OC(=O)/C=C/c1ccc(OC(=O)C(C)(C)C)c(O)c1.
What is the InChIKey of [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?
The InChIKey is OLLXWKGYEVVGAN-DZSYKKIBSA-N. The full InChI is InChI=1S/C29H40O5/c1-18-8-12-22-27(5,6)23-17-29(18,22)15-14-28(23,7)34-24(31)13-10-19-9-11-21(20(30)16-19)33-25(32)26(2,3)4/h9-11,13,16,18,22-23,30H,8,12,14-15,17H2,1-7H3/b13-10+/t18-,22-,23-,28-,29-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 468.63 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 174240211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).