(2S,3S,4'S)-3-methyl-3',4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one

C48H38N2O4 — CID 139053965

IUPAC(2S,3S,4'S)-3-methyl-3',4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one
SMILESC[C@H]1c2ccccc2C(=O)[C@]12ON=C(c1ccccc1)[C@@H]2c1ccccc1.C[C@H]1c2ccccc2C(=O)[C@]12ON=C(c1ccccc1)[C@@H]2c1ccccc1
InChIInChI=1S/2C24H19NO2/c2*1-16-19-14-8-9-15-20(19)23(26)24(16)21(17-10-4-2-5-11-17)22(25-27-24)18-12-6-3-7-13-18/h2*2-16,21H,1H3/t2*16-,21-,24-/m00/s1
InChIKeyWACCYISSEHVAQD-SJBIWKGCSA-N
MW706.84 g/mol
LogP9.89
Rot. Bonds4

About (2S,3S,4'S)-3-methyl-3',4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one

(2S,3S,4'S)-3-methyl-3',4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one (PubChem CID 139053965) has the molecular formula C48H38N2O4 and a molecular weight of 706.84 g/mol. Its IUPAC name is (2S,3S,4'S)-3-methyl-3',4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one.

Molecular Properties

Compound Name(2S,3S,4'S)-3-methyl-3',4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one
PubChem CID139053965
Molecular FormulaC48H38N2O4
Molecular Weight706.84 g/mol
Exact Mass706.28
IUPAC Name(2S,3S,4'S)-3-methyl-3',4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one
SMILESC[C@H]1c2ccccc2C(=O)[C@]12ON=C(c1ccccc1)[C@@H]2c1ccccc1.C[C@H]1c2ccccc2C(=O)[C@]12ON=C(c1ccccc1)[C@@H]2c1ccccc1
InChIInChI=1S/2C24H19NO2/c2*1-16-19-14-8-9-15-20(19)23(26)24(16)21(17-10-4-2-5-11-17)22(25-27-24)18-12-6-3-7-13-18/h2*2-16,21H,1H3/t2*16-,21-,24-/m00/s1
InChIKeyWACCYISSEHVAQD-SJBIWKGCSA-N
XLogP9.89
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.84
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,4'-Diphenyl-3'-p-tolyl-4'H-spiro[indan-2,5'-[1,2]oxazol]-1-one
CID 139087728
3,8-dimethyl-1-oxa-2-azaspiro[4.5]dec-2-ene;(1R)-3'-methyl-3-methylidenespiro[2H-indene-1,5'-4H-1,2-oxazole];3-methyl-1-oxa-2-azaspiro[4.5]dec-2-ene;3-methyl-1-oxa-2-azaspiro[4.4]non-2-ene;3'-methylspiro[1,3-dihydroindene-2,5'-4H-1,2-oxazole];(3S)-3'-methylspiro[2,4-dihydro-1H-naphthalene-3,5'-4H-1,2-oxazole];3'-methylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one
CID 158234327
N-[2-(1H-inden-2-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine;methanol;2-(2-methoxy-1,3-dihydroinden-2-yl)-2,3-dihydroinden-1-one;(NZ)-N-[2-(2-methoxy-1,3-dihydroinden-2-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 172944985
(2S,3S,4'S)-3-methyl-3',4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one
CID 139053966

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4'S)-3-methyl-3',4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one?
The IUPAC name of (2S,3S,4'S)-3-methyl-3',4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one (CID 139053965) is (2S,3S,4'S)-3-methyl-3',4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one.
What is the SMILES notation for (2S,3S,4'S)-3-methyl-3',4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one?
The canonical SMILES for (2S,3S,4'S)-3-methyl-3',4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one is C[C@H]1c2ccccc2C(=O)[C@]12ON=C(c1ccccc1)[C@@H]2c1ccccc1.C[C@H]1c2ccccc2C(=O)[C@]12ON=C(c1ccccc1)[C@@H]2c1ccccc1.
What is the InChIKey of (2S,3S,4'S)-3-methyl-3',4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one?
The InChIKey is WACCYISSEHVAQD-SJBIWKGCSA-N. The full InChI is InChI=1S/2C24H19NO2/c2*1-16-19-14-8-9-15-20(19)23(26)24(16)21(17-10-4-2-5-11-17)22(25-27-24)18-12-6-3-7-13-18/h2*2-16,21H,1H3/t2*16-,21-,24-/m00/s1.
What are the key properties of (2S,3S,4'S)-3-methyl-3',4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one?
(2S,3S,4'S)-3-methyl-3',4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one has a molecular weight of 706.84 g/mol, XLogP of 9.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4'S)-3-methyl-3',4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one is sourced from PubChem (CID 139053965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).