[(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2,4-dimethylpent-4-enoate

C25H36O3 — CID 102271351

IUPAC[(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2,4-dimethylpent-4-enoate
SMILESC=C(C)C[C@H](C)C(=O)O[C@@H]1[C@@H](Cc2ccc(OC)cc2)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C25H36O3/c1-16(2)14-17(3)23(26)28-22-20(15-18-8-10-19(27-7)11-9-18)21-12-13-25(22,6)24(21,4)5/h8-11,17,20-22H,1,12-15H2,2-7H3/t17-,20-,21+,22+,25-/m0/s1
InChIKeyHPFGSSBRSIEQKS-OYGHRNHJSA-N
MW384.56 g/mol
LogP5.82
Rot. Bonds7

About [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2,4-dimethylpent-4-enoate

[(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2,4-dimethylpent-4-enoate (PubChem CID 102271351) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2,4-dimethylpent-4-enoate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2,4-dimethylpent-4-enoate
PubChem CID102271351
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name[(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2,4-dimethylpent-4-enoate
SMILESC=C(C)C[C@H](C)C(=O)O[C@@H]1[C@@H](Cc2ccc(OC)cc2)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C25H36O3/c1-16(2)14-17(3)23(26)28-22-20(15-18-8-10-19(27-7)11-9-18)21-12-13-25(22,6)24(21,4)5/h8-11,17,20-22H,1,12-15H2,2-7H3/t17-,20-,21+,22+,25-/m0/s1
InChIKeyHPFGSSBRSIEQKS-OYGHRNHJSA-N
XLogP5.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2,4-dimethylpent-4-enoate with MolForge

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Related Compounds

[(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-cyclopentylpropanoate
CID 23247027
2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79418636
tetrakis[(1S,2R,3R,4S)-3-(cyclohexylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2,4,5-tetracarboxylate
CID 10011564
2-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]propanamide
CID 47091693
1-(4-methoxyphenyl)-5-methylhex-5-en-3-amine
CID 105004098
1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977727
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
(4-methoxyphenyl)methyl 2-amino-2-cyclopropylacetate
CID 62695261
1-(2,4-dimethylpent-4-enoxymethyl)-4-methoxybenzene
CID 78130053
[2-[(4-methoxyphenyl)methyl]-3,3-dimethylcyclohexyl]methanol
CID 10956370
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2,4-dimethylpent-4-enoate?
The IUPAC name of [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2,4-dimethylpent-4-enoate (CID 102271351) is [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2,4-dimethylpent-4-enoate.
What is the SMILES notation for [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2,4-dimethylpent-4-enoate?
The canonical SMILES for [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2,4-dimethylpent-4-enoate is C=C(C)C[C@H](C)C(=O)O[C@@H]1[C@@H](Cc2ccc(OC)cc2)[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2,4-dimethylpent-4-enoate?
The InChIKey is HPFGSSBRSIEQKS-OYGHRNHJSA-N. The full InChI is InChI=1S/C25H36O3/c1-16(2)14-17(3)23(26)28-22-20(15-18-8-10-19(27-7)11-9-18)21-12-13-25(22,6)24(21,4)5/h8-11,17,20-22H,1,12-15H2,2-7H3/t17-,20-,21+,22+,25-/m0/s1.
What are the key properties of [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2,4-dimethylpent-4-enoate?
[(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2,4-dimethylpent-4-enoate has a molecular weight of 384.56 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-3-[(4-methoxyphenyl)methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2,4-dimethylpent-4-enoate is sourced from PubChem (CID 102271351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).