N-[(2R,3R)-2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzamide

C46H75NO9Si4 — CID 59263555

IUPACN-[(2R,3R)-2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzamide
SMILESCC(C)(C)[Si](C)(C)Oc1cc2c(c(O[Si](C)(C)C(C)(C)C)c1)C[C@@H](NC(=O)c1cc(O)c(O)c(O)c1)[C@@H](c1ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c1)O2
InChIInChI=1S/C46H75NO9Si4/c1-43(2,3)57(13,14)53-31-26-37-32(38(27-31)55-59(17,18)45(7,8)9)28-33(47-42(51)30-23-34(48)40(50)35(49)24-30)41(52-37)29-21-22-36(54-58(15,16)44(4,5)6)39(25-29)56-60(19,20)46(10,11)12/h21-27,33,41,48-50H,28H2,1-20H3,(H,47,51)/t33-,41-/m1/s1
InChIKeyVDWGYKPNNCRHNP-GKDFLWOBSA-N
MW898.45 g/mol
LogP12.81
Rot. Bonds11

About N-[(2R,3R)-2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzamide

N-[(2R,3R)-2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzamide (PubChem CID 59263555) has the molecular formula C46H75NO9Si4 and a molecular weight of 898.45 g/mol. Its IUPAC name is N-[(2R,3R)-2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[(2R,3R)-2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzamide
PubChem CID59263555
Molecular FormulaC46H75NO9Si4
Molecular Weight898.45 g/mol
Exact Mass897.45
IUPAC NameN-[(2R,3R)-2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzamide
SMILESCC(C)(C)[Si](C)(C)Oc1cc2c(c(O[Si](C)(C)C(C)(C)C)c1)C[C@@H](NC(=O)c1cc(O)c(O)c(O)c1)[C@@H](c1ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c1)O2
InChIInChI=1S/C46H75NO9Si4/c1-43(2,3)57(13,14)53-31-26-37-32(38(27-31)55-59(17,18)45(7,8)9)28-33(47-42(51)30-23-34(48)40(50)35(49)24-30)41(52-37)29-21-22-36(54-58(15,16)44(4,5)6)39(25-29)56-60(19,20)46(10,11)12/h21-27,33,41,48-50H,28H2,1-20H3,(H,47,51)/t33-,41-/m1/s1
InChIKeyVDWGYKPNNCRHNP-GKDFLWOBSA-N
XLogP12.81
TPSA135.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.45
LogP ≤ 512.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[(2R,3R)-2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzamide (CID 59263555) is N-[(2R,3R)-2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[(2R,3R)-2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[(2R,3R)-2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzamide is CC(C)(C)[Si](C)(C)Oc1cc2c(c(O[Si](C)(C)C(C)(C)C)c1)C[C@@H](NC(=O)c1cc(O)c(O)c(O)c1)[C@@H](c1ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c1)O2.
What is the InChIKey of N-[(2R,3R)-2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzamide?
The InChIKey is VDWGYKPNNCRHNP-GKDFLWOBSA-N. The full InChI is InChI=1S/C46H75NO9Si4/c1-43(2,3)57(13,14)53-31-26-37-32(38(27-31)55-59(17,18)45(7,8)9)28-33(47-42(51)30-23-34(48)40(50)35(49)24-30)41(52-37)29-21-22-36(54-58(15,16)44(4,5)6)39(25-29)56-60(19,20)46(10,11)12/h21-27,33,41,48-50H,28H2,1-20H3,(H,47,51)/t33-,41-/m1/s1.
What are the key properties of N-[(2R,3R)-2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzamide?
N-[(2R,3R)-2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzamide has a molecular weight of 898.45 g/mol, XLogP of 12.81, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-chromen-3-yl]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 59263555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).