(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate

C18H28O6 — CID 159848662

IUPAC(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCOC(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H28O6/c1-4-16(2,3)14(19)22-11-23-15(20)24-18-8-12-5-13(9-18)7-17(21,6-12)10-18/h12-13,21H,4-11H2,1-3H3
InChIKeyGWIPEAJWFWNBQE-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.16
Rot. Bonds5

About (3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate

(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate (PubChem CID 159848662) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate
PubChem CID159848662
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCOC(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H28O6/c1-4-16(2,3)14(19)22-11-23-15(20)24-18-8-12-5-13(9-18)7-17(21,6-12)10-18/h12-13,21H,4-11H2,1-3H3
InChIKeyGWIPEAJWFWNBQE-UHFFFAOYSA-N
XLogP3.16
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 157306554
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate
CID 130207603
1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 159328975
(3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate
CID 123813247
2-(2,2-dimethylbutanoyloxy)ethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 162073805
(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 134214124
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate
CID 159019710
(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 58961909
2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
CID 59602370
[3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate
CID 70370799

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate?
The IUPAC name of (3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate (CID 159848662) is (3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate?
The canonical SMILES for (3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCOC(=O)OC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate?
The InChIKey is GWIPEAJWFWNBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6/c1-4-16(2,3)14(19)22-11-23-15(20)24-18-8-12-5-13(9-18)7-17(21,6-12)10-18/h12-13,21H,4-11H2,1-3H3.
What are the key properties of (3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate?
(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate has a molecular weight of 340.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159848662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).