(3S,4R,6S)-2-benzhydryl-6-tert-butyl-4-methyl-1-oxa-2-azaspiro[2.5]octan-4-ol

C24H31NO2 — CID 10713898

IUPAC(3S,4R,6S)-2-benzhydryl-6-tert-butyl-4-methyl-1-oxa-2-azaspiro[2.5]octan-4-ol
SMILESCC(C)(C)[C@H]1CC[C@]2(ON2C(c2ccccc2)c2ccccc2)[C@](C)(O)C1
InChIInChI=1S/C24H31NO2/c1-22(2,3)20-15-16-24(23(4,26)17-20)25(27-24)21(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20-21,26H,15-17H2,1-4H3/t20-,23+,24-,25?/m0/s1
InChIKeyZFQCTPVURUCZGM-ILJKEPSESA-N
MW365.52 g/mol
LogP5.32
Rot. Bonds3

About (3S,4R,6S)-2-benzhydryl-6-tert-butyl-4-methyl-1-oxa-2-azaspiro[2.5]octan-4-ol

(3S,4R,6S)-2-benzhydryl-6-tert-butyl-4-methyl-1-oxa-2-azaspiro[2.5]octan-4-ol (PubChem CID 10713898) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (3S,4R,6S)-2-benzhydryl-6-tert-butyl-4-methyl-1-oxa-2-azaspiro[2.5]octan-4-ol.

Molecular Properties

Compound Name(3S,4R,6S)-2-benzhydryl-6-tert-butyl-4-methyl-1-oxa-2-azaspiro[2.5]octan-4-ol
PubChem CID10713898
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name(3S,4R,6S)-2-benzhydryl-6-tert-butyl-4-methyl-1-oxa-2-azaspiro[2.5]octan-4-ol
SMILESCC(C)(C)[C@H]1CC[C@]2(ON2C(c2ccccc2)c2ccccc2)[C@](C)(O)C1
InChIInChI=1S/C24H31NO2/c1-22(2,3)20-15-16-24(23(4,26)17-20)25(27-24)21(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20-21,26H,15-17H2,1-4H3/t20-,23+,24-,25?/m0/s1
InChIKeyZFQCTPVURUCZGM-ILJKEPSESA-N
XLogP5.32
TPSA35.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-2-benzhydryl-6-tert-butyl-4-methyl-1-oxa-2-azaspiro[2.5]octan-4-ol?
The IUPAC name of (3S,4R,6S)-2-benzhydryl-6-tert-butyl-4-methyl-1-oxa-2-azaspiro[2.5]octan-4-ol (CID 10713898) is (3S,4R,6S)-2-benzhydryl-6-tert-butyl-4-methyl-1-oxa-2-azaspiro[2.5]octan-4-ol.
What is the SMILES notation for (3S,4R,6S)-2-benzhydryl-6-tert-butyl-4-methyl-1-oxa-2-azaspiro[2.5]octan-4-ol?
The canonical SMILES for (3S,4R,6S)-2-benzhydryl-6-tert-butyl-4-methyl-1-oxa-2-azaspiro[2.5]octan-4-ol is CC(C)(C)[C@H]1CC[C@]2(ON2C(c2ccccc2)c2ccccc2)[C@](C)(O)C1.
What is the InChIKey of (3S,4R,6S)-2-benzhydryl-6-tert-butyl-4-methyl-1-oxa-2-azaspiro[2.5]octan-4-ol?
The InChIKey is ZFQCTPVURUCZGM-ILJKEPSESA-N. The full InChI is InChI=1S/C24H31NO2/c1-22(2,3)20-15-16-24(23(4,26)17-20)25(27-24)21(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20-21,26H,15-17H2,1-4H3/t20-,23+,24-,25?/m0/s1.
What are the key properties of (3S,4R,6S)-2-benzhydryl-6-tert-butyl-4-methyl-1-oxa-2-azaspiro[2.5]octan-4-ol?
(3S,4R,6S)-2-benzhydryl-6-tert-butyl-4-methyl-1-oxa-2-azaspiro[2.5]octan-4-ol has a molecular weight of 365.52 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-2-benzhydryl-6-tert-butyl-4-methyl-1-oxa-2-azaspiro[2.5]octan-4-ol is sourced from PubChem (CID 10713898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).