(2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate

C33H46O7 — CID 20625869

IUPAC(2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate
SMILESCC1C2CCC(C2)C1C1C(=O)OC(=O)C1CC1(C)CC(CCCC(=O)OC2(C)C3CC4CC(C3)CC2C4)OC1=O
InChIInChI=1S/C33H46O7/c1-17-20-7-8-21(14-20)27(17)28-25(29(35)39-30(28)36)16-32(2)15-24(38-31(32)37)5-4-6-26(34)40-33(3)22-10-18-9-19(12-22)13-23(33)11-18/h17-25,27-28H,4-16H2,1-3H3
InChIKeySXZATYHUHIQENU-UHFFFAOYSA-N
MW554.72 g/mol
LogP5.62
Rot. Bonds8

About (2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate

(2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate (PubChem CID 20625869) has the molecular formula C33H46O7 and a molecular weight of 554.72 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate
PubChem CID20625869
Molecular FormulaC33H46O7
Molecular Weight554.72 g/mol
Exact Mass554.32
IUPAC Name(2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate
SMILESCC1C2CCC(C2)C1C1C(=O)OC(=O)C1CC1(C)CC(CCCC(=O)OC2(C)C3CC4CC(C3)CC2C4)OC1=O
InChIInChI=1S/C33H46O7/c1-17-20-7-8-21(14-20)27(17)28-25(29(35)39-30(28)36)16-32(2)15-24(38-31(32)37)5-4-6-26(34)40-33(3)22-10-18-9-19(12-22)13-23(33)11-18/h17-25,27-28H,4-16H2,1-3H3
InChIKeySXZATYHUHIQENU-UHFFFAOYSA-N
XLogP5.62
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate 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

3-[2-(2',2'-Dimethylspiro[adamantane-2,5'-oxolane]-3'-yl)-2-methylpropyl]-4-(3-fluoro-3,5-dimethyl-2-oxabicyclo[2.2.1]heptan-6-yl)oxolane-2,5-dione
CID 23405437
(2-Ethyl-2-adamantyl) 2-methyl-3-[4-[3-methyl-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(2,2,2-trifluoroacetyl)oxypropyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate
CID 89667503
(2-Methyl-2-adamantyl) 2-methyl-3-[4-[3-methyl-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(2,2,2-trifluoroacetyl)oxypropyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]propanoate
CID 89667504
1-O-(2-methyl-2-adamantyl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
CID 89667509
1-O-(2-ethyl-2-adamantyl) 5-O-(1,1,1-trifluoropropan-2-yl) 2-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
CID 89667510
3-[2-[2',2'-Bis(trifluoromethyl)spiro[adamantane-2,5'-oxolane]-3'-yl]-2-methylpropyl]-4-[3-fluoro-5-methyl-3-(trifluoromethyl)-2-oxabicyclo[2.2.1]heptan-6-yl]oxolane-2,5-dione
CID 145856375
2-[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;1-(3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2,2-dimethylbutanoate
CID 158064620
Tricyclo[4.4.0.0(3,8)]decane-4,10-diol, bis(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-4-ylcarboxylate)-
CID 583809
(2-Methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20611896
(2-Methyl-2-adamantyl) 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20611897
(2-Methyl-2-adamantyl) 2-methyl-2-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate
CID 20625865
(2-Methyl-2-adamantyl) 2-methyl-2-[[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]methyl]butanoate
CID 20625866

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate?
The IUPAC name of (2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate (CID 20625869) is (2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate is CC1C2CCC(C2)C1C1C(=O)OC(=O)C1CC1(C)CC(CCCC(=O)OC2(C)C3CC4CC(C3)CC2C4)OC1=O.
What is the InChIKey of (2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate?
The InChIKey is SXZATYHUHIQENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O7/c1-17-20-7-8-21(14-20)27(17)28-25(29(35)39-30(28)36)16-32(2)15-24(38-31(32)37)5-4-6-26(34)40-33(3)22-10-18-9-19(12-22)13-23(33)11-18/h17-25,27-28H,4-16H2,1-3H3.
What are the key properties of (2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate?
(2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate has a molecular weight of 554.72 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate is sourced from PubChem (CID 20625869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).