2-methyl-2-(2-methylpropoxy)adamantane;3-(2-methylpropoxy)adamantan-1-ol;1-(2-methylpropoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one;3-(2-methylpropoxy)oxolan-2-one

C51H86O9 — CID 164969024

IUPAC2-methyl-2-(2-methylpropoxy)adamantane;3-(2-methylpropoxy)adamantan-1-ol;1-(2-methylpropoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one;3-(2-methylpropoxy)oxolan-2-one
SMILESCC(C)COC1(C)C2CC3CC(C2)CC1C3.CC(C)COC12CC3CC(C1)OC(=O)C(C3)C2.CC(C)COC12CC3CC(CC(O)(C3)C1)C2.CC(C)COC1CCOC1=O
InChIInChI=1S/C15H26O.C14H22O3.C14H24O2.C8H14O3/c1-10(2)9-16-15(3)13-5-11-4-12(7-13)8-14(15)6-11;1-9(2)8-16-14-5-10-3-11(6-14)13(15)17-12(4-10)7-14;1-10(2)8-16-14-6-11-3-12(7-14)5-13(15,4-11)9-14;1-6(2)5-11-7-3-4-10-8(7)9/h10-14H,4-9H2,1-3H3;9-12H,3-8H2,1-2H3;10-12,15H,3-9H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyCWDMOMQSPDOTSS-UHFFFAOYSA-N
MW843.24 g/mol
LogP10.12
Rot. Bonds12

About 2-methyl-2-(2-methylpropoxy)adamantane;3-(2-methylpropoxy)adamantan-1-ol;1-(2-methylpropoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one;3-(2-methylpropoxy)oxolan-2-one

2-methyl-2-(2-methylpropoxy)adamantane;3-(2-methylpropoxy)adamantan-1-ol;1-(2-methylpropoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one;3-(2-methylpropoxy)oxolan-2-one (PubChem CID 164969024) has the molecular formula C51H86O9 and a molecular weight of 843.24 g/mol. Its IUPAC name is 2-methyl-2-(2-methylpropoxy)adamantane;3-(2-methylpropoxy)adamantan-1-ol;1-(2-methylpropoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one;3-(2-methylpropoxy)oxolan-2-one.

Molecular Properties

Compound Name2-methyl-2-(2-methylpropoxy)adamantane;3-(2-methylpropoxy)adamantan-1-ol;1-(2-methylpropoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one;3-(2-methylpropoxy)oxolan-2-one
PubChem CID164969024
Molecular FormulaC51H86O9
Molecular Weight843.24 g/mol
Exact Mass842.63
IUPAC Name2-methyl-2-(2-methylpropoxy)adamantane;3-(2-methylpropoxy)adamantan-1-ol;1-(2-methylpropoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one;3-(2-methylpropoxy)oxolan-2-one
SMILESCC(C)COC1(C)C2CC3CC(C2)CC1C3.CC(C)COC12CC3CC(C1)OC(=O)C(C3)C2.CC(C)COC12CC3CC(CC(O)(C3)C1)C2.CC(C)COC1CCOC1=O
InChIInChI=1S/C15H26O.C14H22O3.C14H24O2.C8H14O3/c1-10(2)9-16-15(3)13-5-11-4-12(7-13)8-14(15)6-11;1-9(2)8-16-14-5-10-3-11(6-14)13(15)17-12(4-10)7-14;1-10(2)8-16-14-6-11-3-12(7-14)5-13(15,4-11)9-14;1-6(2)5-11-7-3-4-10-8(7)9/h10-14H,4-9H2,1-3H3;9-12H,3-8H2,1-2H3;10-12,15H,3-9H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyCWDMOMQSPDOTSS-UHFFFAOYSA-N
XLogP10.12
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.24
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-methyl-2-(2-methylpropoxy)adamantane;3-(2-methylpropoxy)adamantan-1-ol;1-(2-methylpropoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one;3-(2-methylpropoxy)oxolan-2-one with MolForge

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Related Compounds

1-O-(3-hydroxy-1-adamantyl) 5-O-(2-oxooxolan-3-yl) 4-[2-ethyl-4-(2-methyl-2-adamantyl)-3-oxobutyl]-2-methylpentanedioate
CID 164708126
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate
CID 91298843
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 165010277
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
4-butan-2-ylphenol;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 162183353
(3-hydroxy-1-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate
CID 90731395
3-O-(3-hydroxy-1-adamantyl) 5-O-(2-methyl-2-adamantyl) 1-O-(2-oxooxolan-3-yl) 1,1-dimethylheptane-1,3,5-tricarboxylate
CID 59414741
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2-bromoacetate
CID 88899734
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxymethyl 2,2-dimethylbutanoate
CID 90180567
bis(2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 160898467
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;tris((4-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 157224183
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2-methylbutan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 159237618

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylpropoxy)adamantane;3-(2-methylpropoxy)adamantan-1-ol;1-(2-methylpropoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one;3-(2-methylpropoxy)oxolan-2-one?
The IUPAC name of 2-methyl-2-(2-methylpropoxy)adamantane;3-(2-methylpropoxy)adamantan-1-ol;1-(2-methylpropoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one;3-(2-methylpropoxy)oxolan-2-one (CID 164969024) is 2-methyl-2-(2-methylpropoxy)adamantane;3-(2-methylpropoxy)adamantan-1-ol;1-(2-methylpropoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one;3-(2-methylpropoxy)oxolan-2-one.
What is the SMILES notation for 2-methyl-2-(2-methylpropoxy)adamantane;3-(2-methylpropoxy)adamantan-1-ol;1-(2-methylpropoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one;3-(2-methylpropoxy)oxolan-2-one?
The canonical SMILES for 2-methyl-2-(2-methylpropoxy)adamantane;3-(2-methylpropoxy)adamantan-1-ol;1-(2-methylpropoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one;3-(2-methylpropoxy)oxolan-2-one is CC(C)COC1(C)C2CC3CC(C2)CC1C3.CC(C)COC12CC3CC(C1)OC(=O)C(C3)C2.CC(C)COC12CC3CC(CC(O)(C3)C1)C2.CC(C)COC1CCOC1=O.
What is the InChIKey of 2-methyl-2-(2-methylpropoxy)adamantane;3-(2-methylpropoxy)adamantan-1-ol;1-(2-methylpropoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one;3-(2-methylpropoxy)oxolan-2-one?
The InChIKey is CWDMOMQSPDOTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O.C14H22O3.C14H24O2.C8H14O3/c1-10(2)9-16-15(3)13-5-11-4-12(7-13)8-14(15)6-11;1-9(2)8-16-14-5-10-3-11(6-14)13(15)17-12(4-10)7-14;1-10(2)8-16-14-6-11-3-12(7-14)5-13(15,4-11)9-14;1-6(2)5-11-7-3-4-10-8(7)9/h10-14H,4-9H2,1-3H3;9-12H,3-8H2,1-2H3;10-12,15H,3-9H2,1-2H3;6-7H,3-5H2,1-2H3.
What are the key properties of 2-methyl-2-(2-methylpropoxy)adamantane;3-(2-methylpropoxy)adamantan-1-ol;1-(2-methylpropoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one;3-(2-methylpropoxy)oxolan-2-one?
2-methyl-2-(2-methylpropoxy)adamantane;3-(2-methylpropoxy)adamantan-1-ol;1-(2-methylpropoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one;3-(2-methylpropoxy)oxolan-2-one has a molecular weight of 843.24 g/mol, XLogP of 10.12, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylpropoxy)adamantane;3-(2-methylpropoxy)adamantan-1-ol;1-(2-methylpropoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one;3-(2-methylpropoxy)oxolan-2-one is sourced from PubChem (CID 164969024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).