1-O-(1-adamantyl) 3-O,3-O-ditert-butyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate

C29H44O6 — CID 101150216

IUPAC1-O-(1-adamantyl) 3-O,3-O-ditert-butyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate
SMILESC=C(C)CC(CC(=C)C(=O)OC12CC3CC(CC(C3)C1)C2)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H44O6/c1-18(2)13-29(24(31)34-26(4,5)6,25(32)35-27(7,8)9)14-19(3)23(30)33-28-15-20-10-21(16-28)12-22(11-20)17-28/h20-22H,1,3,10-17H2,2,4-9H3
InChIKeySLGBMDDWWLDOIH-UHFFFAOYSA-N
MW488.67 g/mol
LogP6.08
Rot. Bonds8

About 1-O-(1-adamantyl) 3-O,3-O-ditert-butyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate

1-O-(1-adamantyl) 3-O,3-O-ditert-butyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate (PubChem CID 101150216) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is 1-O-(1-adamantyl) 3-O,3-O-ditert-butyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate.

Molecular Properties

Compound Name1-O-(1-adamantyl) 3-O,3-O-ditert-butyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate
PubChem CID101150216
Molecular FormulaC29H44O6
Molecular Weight488.67 g/mol
Exact Mass488.31
IUPAC Name1-O-(1-adamantyl) 3-O,3-O-ditert-butyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate
SMILESC=C(C)CC(CC(=C)C(=O)OC12CC3CC(CC(C3)C1)C2)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H44O6/c1-18(2)13-29(24(31)34-26(4,5)6,25(32)35-27(7,8)9)14-19(3)23(30)33-28-15-20-10-21(16-28)12-22(11-20)17-28/h20-22H,1,3,10-17H2,2,4-9H3
InChIKeySLGBMDDWWLDOIH-UHFFFAOYSA-N
XLogP6.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-(1-adamantyl) 3-O,3-O-ditert-butyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate
CID 22944798
1-adamantyl 2-aminoprop-2-enoate
CID 159464561
1-adamantyl 7-methoxy-2-methylideneheptanoate
CID 67174954
1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane
CID 159547180
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 59616251
1-adamantyl 2-trimethylsilyloxyprop-2-enoate
CID 139758849
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
1-adamantyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 10947715
4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate
CID 54131169
sodium;1-adamantyl acetate;hydride
CID 174617949

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-adamantyl) 3-O,3-O-ditert-butyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate?
The IUPAC name of 1-O-(1-adamantyl) 3-O,3-O-ditert-butyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate (CID 101150216) is 1-O-(1-adamantyl) 3-O,3-O-ditert-butyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate.
What is the SMILES notation for 1-O-(1-adamantyl) 3-O,3-O-ditert-butyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate?
The canonical SMILES for 1-O-(1-adamantyl) 3-O,3-O-ditert-butyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate is C=C(C)CC(CC(=C)C(=O)OC12CC3CC(CC(C3)C1)C2)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-(1-adamantyl) 3-O,3-O-ditert-butyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate?
The InChIKey is SLGBMDDWWLDOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O6/c1-18(2)13-29(24(31)34-26(4,5)6,25(32)35-27(7,8)9)14-19(3)23(30)33-28-15-20-10-21(16-28)12-22(11-20)17-28/h20-22H,1,3,10-17H2,2,4-9H3.
What are the key properties of 1-O-(1-adamantyl) 3-O,3-O-ditert-butyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate?
1-O-(1-adamantyl) 3-O,3-O-ditert-butyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate has a molecular weight of 488.67 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-adamantyl) 3-O,3-O-ditert-butyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate is sourced from PubChem (CID 101150216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).