4-[(4S,5R,7S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-1,3,5-trihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C29H36N2O5Si — CID 90829307

IUPAC4-[(4S,5R,7S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-1,3,5-trihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCC[C@@]12O[C@@](CCO[Si](C)(C)C(C)(C)C)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C29H36N2O5Si/c1-7-29-22(32)16-28(36-29,14-15-35-37(5,6)27(2,3)4)23-24(29)26(34)31(25(23)33)21-13-12-18(17-30)19-10-8-9-11-20(19)21/h8-13,22,32-34H,7,14-16H2,1-6H3/t22-,28+,29-/m1/s1
InChIKeySSDLJWHETVGLKZ-MXUAVAHLSA-N
MW520.70 g/mol
LogP5.92
Rot. Bonds6

About 4-[(4S,5R,7S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-1,3,5-trihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(4S,5R,7S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-1,3,5-trihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 90829307) has the molecular formula C29H36N2O5Si and a molecular weight of 520.70 g/mol. Its IUPAC name is 4-[(4S,5R,7S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-1,3,5-trihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(4S,5R,7S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-1,3,5-trihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID90829307
Molecular FormulaC29H36N2O5Si
Molecular Weight520.70 g/mol
Exact Mass520.24
IUPAC Name4-[(4S,5R,7S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-1,3,5-trihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCC[C@@]12O[C@@](CCO[Si](C)(C)C(C)(C)C)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C29H36N2O5Si/c1-7-29-22(32)16-28(36-29,14-15-35-37(5,6)27(2,3)4)23-24(29)26(34)31(25(23)33)21-13-12-18(17-30)19-10-8-9-11-20(19)21/h8-13,22,32-34H,7,14-16H2,1-6H3/t22-,28+,29-/m1/s1
InChIKeySSDLJWHETVGLKZ-MXUAVAHLSA-N
XLogP5.92
TPSA107.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5R,7S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-1,3,5-trihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(4S,5R,7S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-1,3,5-trihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 90829307) is 4-[(4S,5R,7S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-1,3,5-trihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(4S,5R,7S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-1,3,5-trihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(4S,5R,7S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-1,3,5-trihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is CC[C@@]12O[C@@](CCO[Si](C)(C)C(C)(C)C)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O.
What is the InChIKey of 4-[(4S,5R,7S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-1,3,5-trihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is SSDLJWHETVGLKZ-MXUAVAHLSA-N. The full InChI is InChI=1S/C29H36N2O5Si/c1-7-29-22(32)16-28(36-29,14-15-35-37(5,6)27(2,3)4)23-24(29)26(34)31(25(23)33)21-13-12-18(17-30)19-10-8-9-11-20(19)21/h8-13,22,32-34H,7,14-16H2,1-6H3/t22-,28+,29-/m1/s1.
What are the key properties of 4-[(4S,5R,7S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-1,3,5-trihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(4S,5R,7S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-1,3,5-trihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 520.70 g/mol, XLogP of 5.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,5R,7S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-1,3,5-trihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 90829307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).