tert-butyl 3-[(R)-hydroxy-[(3S)-4-methylidene-5-oxooxolan-3-yl]methyl]-6-phenylmethoxyindole-1-carboxylate

C26H27NO6 — CID 134944567

IUPACtert-butyl 3-[(R)-hydroxy-[(3S)-4-methylidene-5-oxooxolan-3-yl]methyl]-6-phenylmethoxyindole-1-carboxylate
SMILESC=C1C(=O)OC[C@H]1[C@@H](O)c1cn(C(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C26H27NO6/c1-16-21(15-32-24(16)29)23(28)20-13-27(25(30)33-26(2,3)4)22-12-18(10-11-19(20)22)31-14-17-8-6-5-7-9-17/h5-13,21,23,28H,1,14-15H2,2-4H3/t21-,23+/m1/s1
InChIKeyCUPMDUWLTVWSRZ-GGAORHGYSA-N
MW449.50 g/mol
LogP4.77
Rot. Bonds5

About tert-butyl 3-[(R)-hydroxy-[(3S)-4-methylidene-5-oxooxolan-3-yl]methyl]-6-phenylmethoxyindole-1-carboxylate

tert-butyl 3-[(R)-hydroxy-[(3S)-4-methylidene-5-oxooxolan-3-yl]methyl]-6-phenylmethoxyindole-1-carboxylate (PubChem CID 134944567) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is tert-butyl 3-[(R)-hydroxy-[(3S)-4-methylidene-5-oxooxolan-3-yl]methyl]-6-phenylmethoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(R)-hydroxy-[(3S)-4-methylidene-5-oxooxolan-3-yl]methyl]-6-phenylmethoxyindole-1-carboxylate
PubChem CID134944567
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Nametert-butyl 3-[(R)-hydroxy-[(3S)-4-methylidene-5-oxooxolan-3-yl]methyl]-6-phenylmethoxyindole-1-carboxylate
SMILESC=C1C(=O)OC[C@H]1[C@@H](O)c1cn(C(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C26H27NO6/c1-16-21(15-32-24(16)29)23(28)20-13-27(25(30)33-26(2,3)4)22-12-18(10-11-19(20)22)31-14-17-8-6-5-7-9-17/h5-13,21,23,28H,1,14-15H2,2-4H3/t21-,23+/m1/s1
InChIKeyCUPMDUWLTVWSRZ-GGAORHGYSA-N
XLogP4.77
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 134819140
tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate
CID 66640267
tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate
CID 177277556
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-phenylmethoxy-1-phenylmethoxycarbonylindol-3-yl)propanoic acid
CID 156903357
benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate
CID 149239561
tert-butyl 3-[2-amino-1-(phenylmethoxyamino)ethyl]-6-chloroindole-1-carboxylate
CID 146019916
tert-butyl 5-oxo-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 175668395
CID 153276556
CID 153276556
tert-butyl (5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 163379519
tert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate
CID 175486639
tert-butyl 3-[(2R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutan-2-yl]indole-1-carboxylate
CID 124518299
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(R)-hydroxy-[(3S)-4-methylidene-5-oxooxolan-3-yl]methyl]-6-phenylmethoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(R)-hydroxy-[(3S)-4-methylidene-5-oxooxolan-3-yl]methyl]-6-phenylmethoxyindole-1-carboxylate (CID 134944567) is tert-butyl 3-[(R)-hydroxy-[(3S)-4-methylidene-5-oxooxolan-3-yl]methyl]-6-phenylmethoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(R)-hydroxy-[(3S)-4-methylidene-5-oxooxolan-3-yl]methyl]-6-phenylmethoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(R)-hydroxy-[(3S)-4-methylidene-5-oxooxolan-3-yl]methyl]-6-phenylmethoxyindole-1-carboxylate is C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(C(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc12.
What is the InChIKey of tert-butyl 3-[(R)-hydroxy-[(3S)-4-methylidene-5-oxooxolan-3-yl]methyl]-6-phenylmethoxyindole-1-carboxylate?
The InChIKey is CUPMDUWLTVWSRZ-GGAORHGYSA-N. The full InChI is InChI=1S/C26H27NO6/c1-16-21(15-32-24(16)29)23(28)20-13-27(25(30)33-26(2,3)4)22-12-18(10-11-19(20)22)31-14-17-8-6-5-7-9-17/h5-13,21,23,28H,1,14-15H2,2-4H3/t21-,23+/m1/s1.
What are the key properties of tert-butyl 3-[(R)-hydroxy-[(3S)-4-methylidene-5-oxooxolan-3-yl]methyl]-6-phenylmethoxyindole-1-carboxylate?
tert-butyl 3-[(R)-hydroxy-[(3S)-4-methylidene-5-oxooxolan-3-yl]methyl]-6-phenylmethoxyindole-1-carboxylate has a molecular weight of 449.50 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(R)-hydroxy-[(3S)-4-methylidene-5-oxooxolan-3-yl]methyl]-6-phenylmethoxyindole-1-carboxylate is sourced from PubChem (CID 134944567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).