(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C38H40N2O6Si — CID 23777744

IUPAC(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@@]3(C(=O)N(Cc4ccc(N5C(=O)COc6ccccc65)cc4)c4ccccc43)[C@@H]2C)cc1
InChIInChI=1S/C38H40N2O6Si/c1-25-36(47(3,4)29-19-17-28(44-2)18-20-29)34(21-22-41)46-38(25)30-9-5-6-10-31(30)39(37(38)43)23-26-13-15-27(16-14-26)40-32-11-7-8-12-33(32)45-24-35(40)42/h5-20,25,34,36,41H,21-24H2,1-4H3/t25-,34+,36-,38+/m1/s1
InChIKeyJAUZRRNKBPVAKN-XLZLDAJUSA-N
MW648.83 g/mol
LogP5.90
Rot. Bonds8

About (3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23777744) has the molecular formula C38H40N2O6Si and a molecular weight of 648.83 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
PubChem CID23777744
Molecular FormulaC38H40N2O6Si
Molecular Weight648.83 g/mol
Exact Mass648.27
IUPAC Name(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@@]3(C(=O)N(Cc4ccc(N5C(=O)COc6ccccc65)cc4)c4ccccc43)[C@@H]2C)cc1
InChIInChI=1S/C38H40N2O6Si/c1-25-36(47(3,4)29-19-17-28(44-2)18-20-29)34(21-22-41)46-38(25)30-9-5-6-10-31(30)39(37(38)43)23-26-13-15-27(16-14-26)40-32-11-7-8-12-33(32)45-24-35(40)42/h5-20,25,34,36,41H,21-24H2,1-4H3/t25-,34+,36-,38+/m1/s1
InChIKeyJAUZRRNKBPVAKN-XLZLDAJUSA-N
XLogP5.90
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.83
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23777744) is (3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is COc1ccc([Si](C)(C)[C@H]2[C@H](CCO)O[C@@]3(C(=O)N(Cc4ccc(N5C(=O)COc6ccccc65)cc4)c4ccccc43)[C@@H]2C)cc1.
What is the InChIKey of (3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
The InChIKey is JAUZRRNKBPVAKN-XLZLDAJUSA-N. The full InChI is InChI=1S/C38H40N2O6Si/c1-25-36(47(3,4)29-19-17-28(44-2)18-20-29)34(21-22-41)46-38(25)30-9-5-6-10-31(30)39(37(38)43)23-26-13-15-27(16-14-26)40-32-11-7-8-12-33(32)45-24-35(40)42/h5-20,25,34,36,41H,21-24H2,1-4H3/t25-,34+,36-,38+/m1/s1.
What are the key properties of (3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?
(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 648.83 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23777744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).