(4R,6E,10E,12E)-16,18-bis[[tert-butyl(dimethyl)silyl]oxy]-15-chloro-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C37H54ClNO5Si2 — CID 59578300

IUPAC(4R,6E,10E,12E)-16,18-bis[[tert-butyl(dimethyl)silyl]oxy]-15-chloro-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESC[C@@H]1C/C=C/CC/C=C/C(=N/OCc2ccccc2)Cc2c(Cl)c(O[Si](C)(C)C(C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c2C(=O)O1
InChIInChI=1S/C37H54ClNO5Si2/c1-27-20-16-13-12-14-19-23-29(39-41-26-28-21-17-15-18-22-28)24-30-33(35(40)42-27)31(43-45(8,9)36(2,3)4)25-32(34(30)38)44-46(10,11)37(5,6)7/h13,15-19,21-23,25,27H,12,14,20,24,26H2,1-11H3/b16-13+,23-19+,39-29-/t27-/m1/s1
InChIKeyNOXJDNKBSDQMOR-PRIWGFOVSA-N
MW684.47 g/mol
LogP11.06
Rot. Bonds7

About (4R,6E,10E,12E)-16,18-bis[[tert-butyl(dimethyl)silyl]oxy]-15-chloro-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(4R,6E,10E,12E)-16,18-bis[[tert-butyl(dimethyl)silyl]oxy]-15-chloro-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 59578300) has the molecular formula C37H54ClNO5Si2 and a molecular weight of 684.47 g/mol. Its IUPAC name is (4R,6E,10E,12E)-16,18-bis[[tert-butyl(dimethyl)silyl]oxy]-15-chloro-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

Compound Name(4R,6E,10E,12E)-16,18-bis[[tert-butyl(dimethyl)silyl]oxy]-15-chloro-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
PubChem CID59578300
Molecular FormulaC37H54ClNO5Si2
Molecular Weight684.47 g/mol
Exact Mass683.32
IUPAC Name(4R,6E,10E,12E)-16,18-bis[[tert-butyl(dimethyl)silyl]oxy]-15-chloro-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESC[C@@H]1C/C=C/CC/C=C/C(=N/OCc2ccccc2)Cc2c(Cl)c(O[Si](C)(C)C(C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c2C(=O)O1
InChIInChI=1S/C37H54ClNO5Si2/c1-27-20-16-13-12-14-19-23-29(39-41-26-28-21-17-15-18-22-28)24-30-33(35(40)42-27)31(43-45(8,9)36(2,3)4)25-32(34(30)38)44-46(10,11)37(5,6)7/h13,15-19,21-23,25,27H,12,14,20,24,26H2,1-11H3/b16-13+,23-19+,39-29-/t27-/m1/s1
InChIKeyNOXJDNKBSDQMOR-PRIWGFOVSA-N
XLogP11.06
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.47
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,6E,10E,12E)-16,18-bis[[tert-butyl(dimethyl)silyl]oxy]-15-chloro-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6E,10E,12E)-16,18-bis[[tert-butyl(dimethyl)silyl]oxy]-15-chloro-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The IUPAC name of (4R,6E,10E,12E)-16,18-bis[[tert-butyl(dimethyl)silyl]oxy]-15-chloro-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 59578300) is (4R,6E,10E,12E)-16,18-bis[[tert-butyl(dimethyl)silyl]oxy]-15-chloro-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.
What is the SMILES notation for (4R,6E,10E,12E)-16,18-bis[[tert-butyl(dimethyl)silyl]oxy]-15-chloro-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The canonical SMILES for (4R,6E,10E,12E)-16,18-bis[[tert-butyl(dimethyl)silyl]oxy]-15-chloro-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is C[C@@H]1C/C=C/CC/C=C/C(=N/OCc2ccccc2)Cc2c(Cl)c(O[Si](C)(C)C(C)(C)C)cc(O[Si](C)(C)C(C)(C)C)c2C(=O)O1.
What is the InChIKey of (4R,6E,10E,12E)-16,18-bis[[tert-butyl(dimethyl)silyl]oxy]-15-chloro-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The InChIKey is NOXJDNKBSDQMOR-PRIWGFOVSA-N. The full InChI is InChI=1S/C37H54ClNO5Si2/c1-27-20-16-13-12-14-19-23-29(39-41-26-28-21-17-15-18-22-28)24-30-33(35(40)42-27)31(43-45(8,9)36(2,3)4)25-32(34(30)38)44-46(10,11)37(5,6)7/h13,15-19,21-23,25,27H,12,14,20,24,26H2,1-11H3/b16-13+,23-19+,39-29-/t27-/m1/s1.
What are the key properties of (4R,6E,10E,12E)-16,18-bis[[tert-butyl(dimethyl)silyl]oxy]-15-chloro-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
(4R,6E,10E,12E)-16,18-bis[[tert-butyl(dimethyl)silyl]oxy]-15-chloro-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 684.47 g/mol, XLogP of 11.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6E,10E,12E)-16,18-bis[[tert-butyl(dimethyl)silyl]oxy]-15-chloro-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 59578300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).