[5-(2-methoxybenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methoxybenzoate

C28H30O6 — CID 174182076

IUPAC[5-(2-methoxybenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OC1C2CC(C1OC(=O)c1ccccc1OC)C1C3CCC(C3)C21
InChIInChI=1S/C28H30O6/c1-31-21-9-5-3-7-17(21)27(29)33-25-19-14-20(24-16-12-11-15(13-16)23(19)24)26(25)34-28(30)18-8-4-6-10-22(18)32-2/h3-10,15-16,19-20,23-26H,11-14H2,1-2H3
InChIKeyKVAMUYUABACJLI-UHFFFAOYSA-N
MW462.54 g/mol
LogP4.77
Rot. Bonds6

About [5-(2-methoxybenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methoxybenzoate

[5-(2-methoxybenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methoxybenzoate (PubChem CID 174182076) has the molecular formula C28H30O6 and a molecular weight of 462.54 g/mol. Its IUPAC name is [5-(2-methoxybenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[5-(2-methoxybenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methoxybenzoate
PubChem CID174182076
Molecular FormulaC28H30O6
Molecular Weight462.54 g/mol
Exact Mass462.20
IUPAC Name[5-(2-methoxybenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OC1C2CC(C1OC(=O)c1ccccc1OC)C1C3CCC(C3)C21
InChIInChI=1S/C28H30O6/c1-31-21-9-5-3-7-17(21)27(29)33-25-19-14-20(24-16-12-11-15(13-16)23(19)24)26(25)34-28(30)18-8-4-6-10-22(18)32-2/h3-10,15-16,19-20,23-26H,11-14H2,1-2H3
InChIKeyKVAMUYUABACJLI-UHFFFAOYSA-N
XLogP4.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze [5-(2-methoxybenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methoxybenzoate with MolForge

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Related Compounds

ethane;methyl 2-methoxybenzoate
CID 178037044
cyclohexyl 2-methoxybenzenecarboperoxoate
CID 173268005
[10-(2-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 2-methylbenzoate
CID 166987407
[(2R,4R,5R)-1,2,5-trimethylpiperidin-4-yl] 2-methoxybenzoate
CID 7065948
(1R,2R,4R,5R)-N-(2-methoxyphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98052094
(1R,2S,4R,5R)-N-(2-methoxyphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98052092
2-methoxybenzoyl iodide
CID 139677083
[5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate
CID 170674035
(2-methoxyphenyl)-(2-methylcyclobutyl)methanone
CID 71020472
6-bicyclo[3.1.0]hexanyl-(2-methoxyphenyl)methanone
CID 114962813
[(2S,3R,4S,5R)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
CID 98172644
[(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
CID 98172645

Frequently Asked Questions

What is the IUPAC name of [5-(2-methoxybenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methoxybenzoate?
The IUPAC name of [5-(2-methoxybenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methoxybenzoate (CID 174182076) is [5-(2-methoxybenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methoxybenzoate.
What is the SMILES notation for [5-(2-methoxybenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methoxybenzoate?
The canonical SMILES for [5-(2-methoxybenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methoxybenzoate is COc1ccccc1C(=O)OC1C2CC(C1OC(=O)c1ccccc1OC)C1C3CCC(C3)C21.
What is the InChIKey of [5-(2-methoxybenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methoxybenzoate?
The InChIKey is KVAMUYUABACJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O6/c1-31-21-9-5-3-7-17(21)27(29)33-25-19-14-20(24-16-12-11-15(13-16)23(19)24)26(25)34-28(30)18-8-4-6-10-22(18)32-2/h3-10,15-16,19-20,23-26H,11-14H2,1-2H3.
What are the key properties of [5-(2-methoxybenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methoxybenzoate?
[5-(2-methoxybenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methoxybenzoate has a molecular weight of 462.54 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methoxybenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methoxybenzoate is sourced from PubChem (CID 174182076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).