3-O-methyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate

C33H46O8 — CID 58817084

IUPAC3-O-methyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate
SMILESCCC(CC(CC(C)(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21)C(=O)OC)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C33H46O8/c1-5-15(30(35)40-27-19-11-21-22(12-19)31(36)41-28(21)27)8-20(29(34)38-4)14-33(2,3)32(37)39-24-13-18-10-23(24)26-17-7-6-16(9-17)25(18)26/h15-28H,5-14H2,1-4H3
InChIKeyDZQLZMIQUAYAKT-UHFFFAOYSA-N
MW570.72 g/mol
LogP4.72
Rot. Bonds10

About 3-O-methyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate

3-O-methyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate (PubChem CID 58817084) has the molecular formula C33H46O8 and a molecular weight of 570.72 g/mol. Its IUPAC name is 3-O-methyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate
PubChem CID58817084
Molecular FormulaC33H46O8
Molecular Weight570.72 g/mol
Exact Mass570.32
IUPAC Name3-O-methyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate
SMILESCCC(CC(CC(C)(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21)C(=O)OC)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C33H46O8/c1-5-15(30(35)40-27-19-11-21-22(12-19)31(36)41-28(21)27)8-20(29(34)38-4)14-33(2,3)32(37)39-24-13-18-10-23(24)26-17-7-6-16(9-17)25(18)26/h15-28H,5-14H2,1-4H3
InChIKeyDZQLZMIQUAYAKT-UHFFFAOYSA-N
XLogP4.72
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.72
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 3-O-methyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate with MolForge

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Related Compounds

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
methoxymethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
CID 158143407
boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 158813455
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
methyl acetate;1-O-methyl 5-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 4-ethyl-2-methylpentanedioate;4-oxatetracyclo[6.2.1.02,7.03,5]undecane
CID 160990114
1-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate
CID 20820796
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[4-(butylsulfanylmethyl)phenyl]-2,2-dimethylhexanoate
CID 171430409
[(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 163442317
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 71205229
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-diiodo-2-methylpropanoate
CID 153151173
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 123232360
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-dimethyl-2-[(propan-2-ylamino)methyl]butanoate
CID 123747620

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-methyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate (CID 58817084) is 3-O-methyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-methyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate is CCC(CC(CC(C)(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21)C(=O)OC)C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 3-O-methyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate?
The InChIKey is DZQLZMIQUAYAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O8/c1-5-15(30(35)40-27-19-11-21-22(12-19)31(36)41-28(21)27)8-20(29(34)38-4)14-33(2,3)32(37)39-24-13-18-10-23(24)26-17-7-6-16(9-17)25(18)26/h15-28H,5-14H2,1-4H3.
What are the key properties of 3-O-methyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate?
3-O-methyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate has a molecular weight of 570.72 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1,1-dimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 58817084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).