2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-N-((S)-1-phenylethyl)acetamide

C26H35NO4 — CID 137390457

IUPAC—
SMILESC[C@H](NC(=O)C[C@@H]1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3)c1ccccc1
InChIInChI=1S/C26H35NO4/c1-17(21-7-3-2-4-8-21)27-24(28)15-18-6-5-9-25(16-18)29-26(31-30-25)22-11-19-10-20(13-22)14-23(26)12-19/h2-4,7-8,17-20,22-23H,5-6,9-16H2,1H3,(H,27,28)/t17-,18-,19?,20?,22?,23?,25+,26?/m0/s1
InChIKeyPPKKORONTYQVRJ-ZOQORVQDSA-N
MW425.57 g/mol
LogP5.27
Rot. Bonds4

About 2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-N-((S)-1-phenylethyl)acetamide

2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-N-((S)-1-phenylethyl)acetamide (PubChem CID 137390457) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol.

Molecular Properties

Compound Name2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-N-((S)-1-phenylethyl)acetamide
PubChem CID137390457
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name—
SMILESC[C@H](NC(=O)C[C@@H]1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3)c1ccccc1
InChIInChI=1S/C26H35NO4/c1-17(21-7-3-2-4-8-21)27-24(28)15-18-6-5-9-25(16-18)29-26(31-30-25)22-11-19-10-20(13-22)14-23(26)12-19/h2-4,7-8,17-20,22-23H,5-6,9-16H2,1H3,(H,27,28)/t17-,18-,19?,20?,22?,23?,25+,26?/m0/s1
InChIKeyPPKKORONTYQVRJ-ZOQORVQDSA-N
XLogP5.27
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-N-((S)-1-phenylethyl)acetamide with MolForge

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Related Compounds

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(1'R,8'R,9'S)-N-[(2-prop-2-enylphenyl)methyl]spiro[1,3-dioxolane-2,11'-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene]-9'-carboxamide
CID 70085734
(2S)-2-amino-N-[(1S)-2-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methylamino]-2-oxo-1-phenylethyl]-2-phenylacetamide
CID 89171497

Frequently Asked Questions

What is the IUPAC name of 2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-N-((S)-1-phenylethyl)acetamide?
The IUPAC name of 2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-N-((S)-1-phenylethyl)acetamide (CID 137390457) is not available.
What is the SMILES notation for 2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-N-((S)-1-phenylethyl)acetamide?
The canonical SMILES for 2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-N-((S)-1-phenylethyl)acetamide is C[C@H](NC(=O)C[C@@H]1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3)c1ccccc1.
What is the InChIKey of 2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-N-((S)-1-phenylethyl)acetamide?
The InChIKey is PPKKORONTYQVRJ-ZOQORVQDSA-N. The full InChI is InChI=1S/C26H35NO4/c1-17(21-7-3-2-4-8-21)27-24(28)15-18-6-5-9-25(16-18)29-26(31-30-25)22-11-19-10-20(13-22)14-23(26)12-19/h2-4,7-8,17-20,22-23H,5-6,9-16H2,1H3,(H,27,28)/t17-,18-,19?,20?,22?,23?,25+,26?/m0/s1.
What are the key properties of 2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-N-((S)-1-phenylethyl)acetamide?
2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-N-((S)-1-phenylethyl)acetamide has a molecular weight of 425.57 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-((1R,3R,3''R,5R,5'R,7R)-Dispiro[adamantane-2,3'-[1,2,4]trioxolane-5',1''-cyclohexan]-3''-YL)-N-((S)-1-phenylethyl)acetamide is sourced from PubChem (CID 137390457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).