[(1R,7S)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-dien-3-yl] 2,2-dimethylpropanoate

C29H30O5 — CID 70866492

IUPAC[(1R,7S)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-dien-3-yl] 2,2-dimethylpropanoate
SMILESCc1cc(OCc2ccccc2)cc(C)c1C1=C(OC(=O)C(C)(C)C)C2C(C1=O)[C@@H]1C=C[C@H]2O1
InChIInChI=1S/C29H30O5/c1-16-13-19(32-15-18-9-7-6-8-10-18)14-17(2)22(16)25-26(30)23-20-11-12-21(33-20)24(23)27(25)34-28(31)29(3,4)5/h6-14,20-21,23-24H,15H2,1-5H3/t20-,21+,23?,24?/m0/s1
InChIKeySDMZIWHPBSLXRH-FZMADOCYSA-N
MW458.55 g/mol
LogP5.34
Rot. Bonds5

About [(1R,7S)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-dien-3-yl] 2,2-dimethylpropanoate

[(1R,7S)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-dien-3-yl] 2,2-dimethylpropanoate (PubChem CID 70866492) has the molecular formula C29H30O5 and a molecular weight of 458.55 g/mol. Its IUPAC name is [(1R,7S)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-dien-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,7S)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-dien-3-yl] 2,2-dimethylpropanoate
PubChem CID70866492
Molecular FormulaC29H30O5
Molecular Weight458.55 g/mol
Exact Mass458.21
IUPAC Name[(1R,7S)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-dien-3-yl] 2,2-dimethylpropanoate
SMILESCc1cc(OCc2ccccc2)cc(C)c1C1=C(OC(=O)C(C)(C)C)C2C(C1=O)[C@@H]1C=C[C@H]2O1
InChIInChI=1S/C29H30O5/c1-16-13-19(32-15-18-9-7-6-8-10-18)14-17(2)22(16)25-26(30)23-20-11-12-21(33-20)24(23)27(25)34-28(31)29(3,4)5/h6-14,20-21,23-24H,15H2,1-5H3/t20-,21+,23?,24?/m0/s1
InChIKeySDMZIWHPBSLXRH-FZMADOCYSA-N
XLogP5.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,7S)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-dien-3-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
4-(2,6-dimethyl-4-phenylmethoxyphenyl)benzaldehyde
CID 101137305
2-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 11359497
4-(2,6-dimethyl-4-phenylmethoxyphenyl)tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 66709648
dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 23520450
2-methyl-4,6-bis(phenylmethoxy)phenol
CID 11301646
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
CID 70016387
CID 70016387
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
(3-hydroxy-5-phenylmethoxyphenyl) propanoate
CID 174707426

Frequently Asked Questions

What is the IUPAC name of [(1R,7S)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-dien-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,7S)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-dien-3-yl] 2,2-dimethylpropanoate (CID 70866492) is [(1R,7S)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-dien-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,7S)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-dien-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,7S)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-dien-3-yl] 2,2-dimethylpropanoate is Cc1cc(OCc2ccccc2)cc(C)c1C1=C(OC(=O)C(C)(C)C)C2C(C1=O)[C@@H]1C=C[C@H]2O1.
What is the InChIKey of [(1R,7S)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-dien-3-yl] 2,2-dimethylpropanoate?
The InChIKey is SDMZIWHPBSLXRH-FZMADOCYSA-N. The full InChI is InChI=1S/C29H30O5/c1-16-13-19(32-15-18-9-7-6-8-10-18)14-17(2)22(16)25-26(30)23-20-11-12-21(33-20)24(23)27(25)34-28(31)29(3,4)5/h6-14,20-21,23-24H,15H2,1-5H3/t20-,21+,23?,24?/m0/s1.
What are the key properties of [(1R,7S)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-dien-3-yl] 2,2-dimethylpropanoate?
[(1R,7S)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-dien-3-yl] 2,2-dimethylpropanoate has a molecular weight of 458.55 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7S)-4-(2,6-dimethyl-4-phenylmethoxyphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-dien-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 70866492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).