(3R,3'R,4'S,5'R)-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 23748659

IUPAC(3R,3'R,4'S,5'R)-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+/m0/s1
InChIKeyJAUZRRNKBPVAKN-SUXMQFDBSA-N
MW648.83 g/mol
LogP5.90
Rot. Bonds8

About (3R,3'R,4'S,5'R)-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

(3R,3'R,4'S,5'R)-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 23748659) has the molecular formula C38H40N2O6Si and a molecular weight of 648.83 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-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(3R,3'R,4'S,5'R)-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 CID23748659
Molecular FormulaC38H40N2O6Si
Molecular Weight648.83 g/mol
Exact Mass648.27
IUPAC Name(3R,3'R,4'S,5'R)-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+/m0/s1
InChIKeyJAUZRRNKBPVAKN-SUXMQFDBSA-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 (3R,3'R,4'S,5'R)-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 (3R,3'R,4'S,5'R)-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 (3R,3'R,4'S,5'R)-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 23748659) is (3R,3'R,4'S,5'R)-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 (3R,3'R,4'S,5'R)-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 (3R,3'R,4'S,5'R)-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 (3R,3'R,4'S,5'R)-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-SUXMQFDBSA-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+/m0/s1.
What are the key properties of (3R,3'R,4'S,5'R)-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?
(3R,3'R,4'S,5'R)-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 (3R,3'R,4'S,5'R)-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 23748659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).