(4S)-4-methyl-4-(3,5,7-trimethyl-1-adamantyl)oxetan-2-one

C17H26O2 — CID 7123511

IUPAC(4S)-4-methyl-4-(3,5,7-trimethyl-1-adamantyl)oxetan-2-one
SMILESCC12CC3(C)CC(C)(C1)CC([C@]1(C)CC(=O)O1)(C2)C3
InChIInChI=1S/C17H26O2/c1-13-6-14(2)8-15(3,7-13)11-17(9-13,10-14)16(4)5-12(18)19-16/h5-11H2,1-4H3/t13?,14?,15?,16-,17?/m0/s1
InChIKeyATOWJNHOSGTWPS-KLZNEWFBSA-N
MW262.39 g/mol
LogP4.08
Rot. Bonds1

About (4S)-4-methyl-4-(3,5,7-trimethyl-1-adamantyl)oxetan-2-one

(4S)-4-methyl-4-(3,5,7-trimethyl-1-adamantyl)oxetan-2-one (PubChem CID 7123511) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (4S)-4-methyl-4-(3,5,7-trimethyl-1-adamantyl)oxetan-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-4-(3,5,7-trimethyl-1-adamantyl)oxetan-2-one
PubChem CID7123511
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(4S)-4-methyl-4-(3,5,7-trimethyl-1-adamantyl)oxetan-2-one
SMILESCC12CC3(C)CC(C)(C1)CC([C@]1(C)CC(=O)O1)(C2)C3
InChIInChI=1S/C17H26O2/c1-13-6-14(2)8-15(3,7-13)11-17(9-13,10-14)16(4)5-12(18)19-16/h5-11H2,1-4H3/t13?,14?,15?,16-,17?/m0/s1
InChIKeyATOWJNHOSGTWPS-KLZNEWFBSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

5,7-dimethyltetracyclo[3.3.1.13,7.01,3]decane
CID 101114626
4,4,5,5-tetramethyloxolan-2-one
CID 547832
(4R)-4-(dichloromethyl)-4-methyloxetan-2-one
CID 131848322
(4R)-4-methyl-4-(trichloromethyl)oxetan-2-one
CID 5325909
(1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
CID 98524070
5,5,11,11-tetramethyl-1,3,7,9-tetraoxacyclododecane-4,6,10,12-tetrone
CID 175887369
1,5-dimethyl-6-oxabicyclo[3.1.0]hexan-3-one
CID 101489158
(1S,4R)-1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 59110969
5-iodo-5-methyloxolan-2-one
CID 129281770
3-(methoxymethyl)-3-methyloxolane-2,5-dione
CID 62535448
4-fluoro-4-methyl-1,6-dioxaspiro[4.4]nonane-2,7-dione
CID 89419588
2-[(3aR,4S,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile
CID 99985578

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-4-(3,5,7-trimethyl-1-adamantyl)oxetan-2-one?
The IUPAC name of (4S)-4-methyl-4-(3,5,7-trimethyl-1-adamantyl)oxetan-2-one (CID 7123511) is (4S)-4-methyl-4-(3,5,7-trimethyl-1-adamantyl)oxetan-2-one.
What is the SMILES notation for (4S)-4-methyl-4-(3,5,7-trimethyl-1-adamantyl)oxetan-2-one?
The canonical SMILES for (4S)-4-methyl-4-(3,5,7-trimethyl-1-adamantyl)oxetan-2-one is CC12CC3(C)CC(C)(C1)CC([C@]1(C)CC(=O)O1)(C2)C3.
What is the InChIKey of (4S)-4-methyl-4-(3,5,7-trimethyl-1-adamantyl)oxetan-2-one?
The InChIKey is ATOWJNHOSGTWPS-KLZNEWFBSA-N. The full InChI is InChI=1S/C17H26O2/c1-13-6-14(2)8-15(3,7-13)11-17(9-13,10-14)16(4)5-12(18)19-16/h5-11H2,1-4H3/t13?,14?,15?,16-,17?/m0/s1.
What are the key properties of (4S)-4-methyl-4-(3,5,7-trimethyl-1-adamantyl)oxetan-2-one?
(4S)-4-methyl-4-(3,5,7-trimethyl-1-adamantyl)oxetan-2-one has a molecular weight of 262.39 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-4-(3,5,7-trimethyl-1-adamantyl)oxetan-2-one is sourced from PubChem (CID 7123511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).