1-O-(1-adamantyl) 5-O-methyl 2-[(4-chloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,4,4-trimethylpentanedioate;methane

C31H59ClO7 — CID 157090597

IUPAC1-O-(1-adamantyl) 5-O-methyl 2-[(4-chloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,4,4-trimethylpentanedioate;methane
SMILESC.C.C.C.C.C.COC(=O)C(C)(C)CC(C)(CC1C(=O)OC(=O)C1(C)Cl)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H35ClO7.6CH4/c1-22(2,19(28)31-5)13-23(3,12-17-18(27)32-21(30)24(17,4)26)20(29)33-25-9-14-6-15(10-25)8-16(7-14)11-25;;;;;;/h14-17H,6-13H2,1-5H3;6*1H4
InChIKeyAEPSJDTYRAHVOI-UHFFFAOYSA-N
MW579.26 g/mol
LogP8.00
Rot. Bonds7

About 1-O-(1-adamantyl) 5-O-methyl 2-[(4-chloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,4,4-trimethylpentanedioate;methane

1-O-(1-adamantyl) 5-O-methyl 2-[(4-chloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,4,4-trimethylpentanedioate;methane (PubChem CID 157090597) has the molecular formula C31H59ClO7 and a molecular weight of 579.26 g/mol. Its IUPAC name is 1-O-(1-adamantyl) 5-O-methyl 2-[(4-chloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,4,4-trimethylpentanedioate;methane.

Molecular Properties

Compound Name1-O-(1-adamantyl) 5-O-methyl 2-[(4-chloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,4,4-trimethylpentanedioate;methane
PubChem CID157090597
Molecular FormulaC31H59ClO7
Molecular Weight579.26 g/mol
Exact Mass578.39
IUPAC Name1-O-(1-adamantyl) 5-O-methyl 2-[(4-chloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,4,4-trimethylpentanedioate;methane
SMILESC.C.C.C.C.C.COC(=O)C(C)(C)CC(C)(CC1C(=O)OC(=O)C1(C)Cl)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H35ClO7.6CH4/c1-22(2,19(28)31-5)13-23(3,12-17-18(27)32-21(30)24(17,4)26)20(29)33-25-9-14-6-15(10-25)8-16(7-14)11-25;;;;;;/h14-17H,6-13H2,1-5H3;6*1H4
InChIKeyAEPSJDTYRAHVOI-UHFFFAOYSA-N
XLogP8.00
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.26
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-(1-adamantyl) 5-O-methyl 2-[(4-chloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,4,4-trimethylpentanedioate;methane with MolForge

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Related Compounds

6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 90740172
1-adamantyl 2-tert-butyl-2-chloro-4,4-dimethylpentanoate
CID 139519763
5-O-[2-(1-adamantyl)butan-2-yl] 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
CID 157317864
4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate
CID 54131169
1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
CID 159164780
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid
CID 20632538
5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
CID 158585360
3-O-methyl 5-O-(2-methyl-2-adamantyl) 1-O-(3-methyl-5-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59950350
1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59197519
1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59083544
1-O-(1-ethylcyclopentyl) 5-O-(3-methyl-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 160614661

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-adamantyl) 5-O-methyl 2-[(4-chloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,4,4-trimethylpentanedioate;methane?
The IUPAC name of 1-O-(1-adamantyl) 5-O-methyl 2-[(4-chloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,4,4-trimethylpentanedioate;methane (CID 157090597) is 1-O-(1-adamantyl) 5-O-methyl 2-[(4-chloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,4,4-trimethylpentanedioate;methane.
What is the SMILES notation for 1-O-(1-adamantyl) 5-O-methyl 2-[(4-chloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,4,4-trimethylpentanedioate;methane?
The canonical SMILES for 1-O-(1-adamantyl) 5-O-methyl 2-[(4-chloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,4,4-trimethylpentanedioate;methane is C.C.C.C.C.C.COC(=O)C(C)(C)CC(C)(CC1C(=O)OC(=O)C1(C)Cl)C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-O-(1-adamantyl) 5-O-methyl 2-[(4-chloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,4,4-trimethylpentanedioate;methane?
The InChIKey is AEPSJDTYRAHVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClO7.6CH4/c1-22(2,19(28)31-5)13-23(3,12-17-18(27)32-21(30)24(17,4)26)20(29)33-25-9-14-6-15(10-25)8-16(7-14)11-25;;;;;;/h14-17H,6-13H2,1-5H3;6*1H4.
What are the key properties of 1-O-(1-adamantyl) 5-O-methyl 2-[(4-chloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,4,4-trimethylpentanedioate;methane?
1-O-(1-adamantyl) 5-O-methyl 2-[(4-chloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,4,4-trimethylpentanedioate;methane has a molecular weight of 579.26 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-adamantyl) 5-O-methyl 2-[(4-chloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,4,4-trimethylpentanedioate;methane is sourced from PubChem (CID 157090597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).