(4S)-8-[4-(3,3-dimethyl-2-oxobutoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one

C29H51N3O3 — CID 163420021

IUPAC(4S)-8-[4-(3,3-dimethyl-2-oxobutoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one
SMILESCC(C)(C)C[C@H](CCCCn1nnc2c1CCCCCC2OCC(=O)C(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C29H51N3O3/c1-27(2,3)19-21(26(34)29(7,8)9)15-13-14-18-32-22-16-11-10-12-17-23(25(22)30-31-32)35-20-24(33)28(4,5)6/h21,23H,10-20H2,1-9H3/t21-,23?/m0/s1
InChIKeyDFPPQAUNHJGRCD-BBQAJUCSSA-N
MW489.75 g/mol
LogP6.91
Rot. Bonds10

About (4S)-8-[4-(3,3-dimethyl-2-oxobutoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one

(4S)-8-[4-(3,3-dimethyl-2-oxobutoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one (PubChem CID 163420021) has the molecular formula C29H51N3O3 and a molecular weight of 489.75 g/mol. Its IUPAC name is (4S)-8-[4-(3,3-dimethyl-2-oxobutoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one.

Molecular Properties

Compound Name(4S)-8-[4-(3,3-dimethyl-2-oxobutoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one
PubChem CID163420021
Molecular FormulaC29H51N3O3
Molecular Weight489.75 g/mol
Exact Mass489.39
IUPAC Name(4S)-8-[4-(3,3-dimethyl-2-oxobutoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one
SMILESCC(C)(C)C[C@H](CCCCn1nnc2c1CCCCCC2OCC(=O)C(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C29H51N3O3/c1-27(2,3)19-21(26(34)29(7,8)9)15-13-14-18-32-22-16-11-10-12-17-23(25(22)30-31-32)35-20-24(33)28(4,5)6/h21,23H,10-20H2,1-9H3/t21-,23?/m0/s1
InChIKeyDFPPQAUNHJGRCD-BBQAJUCSSA-N
XLogP6.91
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.75
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-8-[4-(3,3-dimethyl-2-oxobutoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-8-[4-(3,3-dimethyl-2-oxobutoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one?
The IUPAC name of (4S)-8-[4-(3,3-dimethyl-2-oxobutoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one (CID 163420021) is (4S)-8-[4-(3,3-dimethyl-2-oxobutoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one.
What is the SMILES notation for (4S)-8-[4-(3,3-dimethyl-2-oxobutoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one?
The canonical SMILES for (4S)-8-[4-(3,3-dimethyl-2-oxobutoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one is CC(C)(C)C[C@H](CCCCn1nnc2c1CCCCCC2OCC(=O)C(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of (4S)-8-[4-(3,3-dimethyl-2-oxobutoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one?
The InChIKey is DFPPQAUNHJGRCD-BBQAJUCSSA-N. The full InChI is InChI=1S/C29H51N3O3/c1-27(2,3)19-21(26(34)29(7,8)9)15-13-14-18-32-22-16-11-10-12-17-23(25(22)30-31-32)35-20-24(33)28(4,5)6/h21,23H,10-20H2,1-9H3/t21-,23?/m0/s1.
What are the key properties of (4S)-8-[4-(3,3-dimethyl-2-oxobutoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one?
(4S)-8-[4-(3,3-dimethyl-2-oxobutoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one has a molecular weight of 489.75 g/mol, XLogP of 6.91, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-[4-(3,3-dimethyl-2-oxobutoxy)-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]-4-(2,2-dimethylpropyl)-2,2-dimethyloctan-3-one is sourced from PubChem (CID 163420021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).