1-O-ethyl 5-O-(1-methoxyethenyl) 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate

C29H44O7 — CID 59876603

IUPAC1-O-ethyl 5-O-(1-methoxyethenyl) 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate
SMILESC=C(OC)OC(=O)C(CC)CC(CC(C)(C)C(=O)OCC)C(=O)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C29H44O7/c1-7-17(26(30)35-16(3)33-6)11-21(15-29(4,5)28(32)34-8-2)27(31)36-23-14-20-13-22(23)25-19-10-9-18(12-19)24(20)25/h17-25H,3,7-15H2,1-2,4-6H3
InChIKeyYIDWGDSMMSAFGM-UHFFFAOYSA-N
MW504.66 g/mol
LogP5.27
Rot. Bonds12

About 1-O-ethyl 5-O-(1-methoxyethenyl) 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate

1-O-ethyl 5-O-(1-methoxyethenyl) 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate (PubChem CID 59876603) has the molecular formula C29H44O7 and a molecular weight of 504.66 g/mol. Its IUPAC name is 1-O-ethyl 5-O-(1-methoxyethenyl) 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-ethyl 5-O-(1-methoxyethenyl) 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate
PubChem CID59876603
Molecular FormulaC29H44O7
Molecular Weight504.66 g/mol
Exact Mass504.31
IUPAC Name1-O-ethyl 5-O-(1-methoxyethenyl) 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate
SMILESC=C(OC)OC(=O)C(CC)CC(CC(C)(C)C(=O)OCC)C(=O)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C29H44O7/c1-7-17(26(30)35-16(3)33-6)11-21(15-29(4,5)28(32)34-8-2)27(31)36-23-14-20-13-22(23)25-19-10-9-18(12-19)24(20)25/h17-25H,3,7-15H2,1-2,4-6H3
InChIKeyYIDWGDSMMSAFGM-UHFFFAOYSA-N
XLogP5.27
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-(1-methoxyethenyl) 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-ethyl 5-O-(1-methoxyethenyl) 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate (CID 59876603) is 1-O-ethyl 5-O-(1-methoxyethenyl) 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-ethyl 5-O-(1-methoxyethenyl) 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-ethyl 5-O-(1-methoxyethenyl) 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate is C=C(OC)OC(=O)C(CC)CC(CC(C)(C)C(=O)OCC)C(=O)OC1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 1-O-ethyl 5-O-(1-methoxyethenyl) 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate?
The InChIKey is YIDWGDSMMSAFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O7/c1-7-17(26(30)35-16(3)33-6)11-21(15-29(4,5)28(32)34-8-2)27(31)36-23-14-20-13-22(23)25-19-10-9-18(12-19)24(20)25/h17-25H,3,7-15H2,1-2,4-6H3.
What are the key properties of 1-O-ethyl 5-O-(1-methoxyethenyl) 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate?
1-O-ethyl 5-O-(1-methoxyethenyl) 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate has a molecular weight of 504.66 g/mol, XLogP of 5.27, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-(1-methoxyethenyl) 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 59876603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).