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

C37H38N2O6Si — CID 23956006

IUPAC(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(c4ccccc4)c4ccc(N5C(=O)COc6ccccc65)cc43)[C@H]2C)cc1
InChIInChI=1S/C37H38N2O6Si/c1-24-35(46(3,4)28-17-15-27(43-2)16-18-28)33(20-21-40)45-37(24)29-22-26(38-31-12-8-9-13-32(31)44-23-34(38)41)14-19-30(29)39(36(37)42)25-10-6-5-7-11-25/h5-19,22,24,33,35,40H,20-21,23H2,1-4H3/t24-,33+,35-,37+/m0/s1
InChIKeyKOKZGHVWQGXITO-DWMIWDEDSA-N
MW634.81 g/mol
LogP6.03
Rot. Bonds7

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

(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23956006) has the molecular formula C37H38N2O6Si and a molecular weight of 634.81 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-phenylspiro[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-5-(3-oxo-1,4-benzoxazin-4-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one
PubChem CID23956006
Molecular FormulaC37H38N2O6Si
Molecular Weight634.81 g/mol
Exact Mass634.25
IUPAC Name(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(c4ccccc4)c4ccc(N5C(=O)COc6ccccc65)cc43)[C@H]2C)cc1
InChIInChI=1S/C37H38N2O6Si/c1-24-35(46(3,4)28-17-15-27(43-2)16-18-28)33(20-21-40)45-37(24)29-22-26(38-31-12-8-9-13-32(31)44-23-34(38)41)14-19-30(29)39(36(37)42)25-10-6-5-7-11-25/h5-19,22,24,33,35,40H,20-21,23H2,1-4H3/t24-,33+,35-,37+/m0/s1
InChIKeyKOKZGHVWQGXITO-DWMIWDEDSA-N
XLogP6.03
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 56.03
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-5-(3-oxo-1,4-benzoxazin-4-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one with MolForge

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Related Compounds

N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23872479
N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23757483
(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23929063
N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[4-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23901282
(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23786923
(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one
CID 23984195
(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[4-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23873509
N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23788283
(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23901609
(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxobenzo[cd]indol-1-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one
CID 23815678
5-[4-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
CID 23806798
(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-2-one
CID 23757377

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-5-(3-oxo-1,4-benzoxazin-4-yl)-1-phenylspiro[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-5-(3-oxo-1,4-benzoxazin-4-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one (CID 23956006) is (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-phenylspiro[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-5-(3-oxo-1,4-benzoxazin-4-yl)-1-phenylspiro[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-5-(3-oxo-1,4-benzoxazin-4-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(c4ccccc4)c4ccc(N5C(=O)COc6ccccc65)cc43)[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-5-(3-oxo-1,4-benzoxazin-4-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one?
The InChIKey is KOKZGHVWQGXITO-DWMIWDEDSA-N. The full InChI is InChI=1S/C37H38N2O6Si/c1-24-35(46(3,4)28-17-15-27(43-2)16-18-28)33(20-21-40)45-37(24)29-22-26(38-31-12-8-9-13-32(31)44-23-34(38)41)14-19-30(29)39(36(37)42)25-10-6-5-7-11-25/h5-19,22,24,33,35,40H,20-21,23H2,1-4H3/t24-,33+,35-,37+/m0/s1.
What are the key properties of (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one?
(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 634.81 g/mol, XLogP of 6.03, 7 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-5-(3-oxo-1,4-benzoxazin-4-yl)-1-phenylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23956006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).