2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(piperidin-1-YL)ethan-1-one

C23H35NO4 — CID 20801802

IUPAC—
SMILESO=C(CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3)N1CCCCC1
InChIInChI=1S/C23H35NO4/c25-21(24-8-2-1-3-9-24)15-16-4-6-22(7-5-16)26-23(28-27-22)19-11-17-10-18(13-19)14-20(23)12-17/h16-20H,1-15H2
InChIKeyHJUSXGDCRJSTEB-UHFFFAOYSA-N
MW389.54 g/mol
LogP4.41
Rot. Bonds2

About 2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(piperidin-1-YL)ethan-1-one

2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(piperidin-1-YL)ethan-1-one (PubChem CID 20801802) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol.

Molecular Properties

Compound Name2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(piperidin-1-YL)ethan-1-one
PubChem CID20801802
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Name—
SMILESO=C(CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3)N1CCCCC1
InChIInChI=1S/C23H35NO4/c25-21(24-8-2-1-3-9-24)15-16-4-6-22(7-5-16)26-23(28-27-22)19-11-17-10-18(13-19)14-20(23)12-17/h16-20H,1-15H2
InChIKeyHJUSXGDCRJSTEB-UHFFFAOYSA-N
XLogP4.41
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(piperidin-1-YL)ethan-1-one with MolForge

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Related Compounds

1-(4-Aminopiperidin-1-YL)-2-((1R,3R,4''S,5R,5'S,7R)-dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)ethan-1-one
CID 11757883
2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(4-methylpiperazin-1-YL)ethan-1-one
CID 10001283
CID 11757882
CID 11757882
CID 46929379
CID 46929379
CID 20801806
CID 20801806
CID 137374744
CID 137374744
CID 24990370
CID 24990370
2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-pyrrolidin-1-ylethanone
CID 102852261
CID 10335382
CID 10335382
CID 20801726
CID 20801726
CID 24989229
CID 24989229
CID 20801746
CID 20801746

Frequently Asked Questions

What is the IUPAC name of 2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(piperidin-1-YL)ethan-1-one?
The IUPAC name of 2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(piperidin-1-YL)ethan-1-one (CID 20801802) is not available.
What is the SMILES notation for 2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(piperidin-1-YL)ethan-1-one?
The canonical SMILES for 2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(piperidin-1-YL)ethan-1-one is O=C(CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3)N1CCCCC1.
What is the InChIKey of 2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(piperidin-1-YL)ethan-1-one?
The InChIKey is HJUSXGDCRJSTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4/c25-21(24-8-2-1-3-9-24)15-16-4-6-22(7-5-16)26-23(28-27-22)19-11-17-10-18(13-19)14-20(23)12-17/h16-20H,1-15H2.
What are the key properties of 2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(piperidin-1-YL)ethan-1-one?
2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(piperidin-1-YL)ethan-1-one has a molecular weight of 389.54 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-((1R,3R,4''S,5R,5'S,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-4''-YL)-1-(piperidin-1-YL)ethan-1-one is sourced from PubChem (CID 20801802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).