(3,5-dimethyl-1-adamantyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone

C20H30O2 — CID 171942276

IUPAC(3,5-dimethyl-1-adamantyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
SMILESCC12CC3CC(C)(C1)CC(C(=O)C1CC4CCC(C1)O4)(C3)C2
InChIInChI=1S/C20H30O2/c1-18-7-13-8-19(2,10-18)12-20(9-13,11-18)17(21)14-5-15-3-4-16(6-14)22-15/h13-16H,3-12H2,1-2H3
InChIKeyGRUBADVBGPLNFI-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.51
Rot. Bonds2

About (3,5-dimethyl-1-adamantyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone

(3,5-dimethyl-1-adamantyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171942276) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3,5-dimethyl-1-adamantyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1-adamantyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171942276
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3,5-dimethyl-1-adamantyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
SMILESCC12CC3CC(C)(C1)CC(C(=O)C1CC4CCC(C1)O4)(C3)C2
InChIInChI=1S/C20H30O2/c1-18-7-13-8-19(2,10-18)12-20(9-13,11-18)17(21)14-5-15-3-4-16(6-14)22-15/h13-16H,3-12H2,1-2H3
InChIKeyGRUBADVBGPLNFI-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-methyl-1-adamantyl)-(4-methylcyclohexyl)methanone
CID 114975070
cis-(1S,3R)-3-[(3,5-dimethyladamantane-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120674802
[(3R,5R)-3,5-dimethyl-1-adamantyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 98211204
(3,5-dimethyl-1-adamantyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 6467638
3-cyclopropyl-1-(3,5-dimethyl-1-adamantyl)propan-1-one
CID 79986938
1-(3,5-dimethyl-1-adamantyl)pent-4-yn-1-one
CID 79986474
N-(3,5-dimethyl-1-adamantyl)adamantane-1-carboxamide
CID 171577279
(E)-2-(3,5-dimethyl-1-adamantyl)but-2-enoic acid
CID 141297619
(3,5-dimethyl-1-adamantyl)-(2-methylpiperidin-1-yl)methanone
CID 112793031
N-(3-hydroxycyclobutyl)-3,5-dimethyladamantane-1-carboxamide
CID 79998220
(3R,5S)-3,5-dimethyl-N-propan-2-yladamantane-1-carboxamide
CID 92532292
(4-bromopiperidin-1-yl)-(3,5-dimethyl-1-adamantyl)methanone
CID 80655445

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-adamantyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (3,5-dimethyl-1-adamantyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone (CID 171942276) is (3,5-dimethyl-1-adamantyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (3,5-dimethyl-1-adamantyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (3,5-dimethyl-1-adamantyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone is CC12CC3CC(C)(C1)CC(C(=O)C1CC4CCC(C1)O4)(C3)C2.
What is the InChIKey of (3,5-dimethyl-1-adamantyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is GRUBADVBGPLNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-18-7-13-8-19(2,10-18)12-20(9-13,11-18)17(21)14-5-15-3-4-16(6-14)22-15/h13-16H,3-12H2,1-2H3.
What are the key properties of (3,5-dimethyl-1-adamantyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone?
(3,5-dimethyl-1-adamantyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 302.46 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-adamantyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171942276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).