6-[(1Z,3S,4S,5S,6Z,9S,10R,11R,12S,13S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one

C48H75NO7Si — CID 23583969

IUPAC6-[(1Z,3S,4S,5S,6Z,9S,10R,11R,12S,13S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCC/C=C\[C@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)[C@@H](C)/C=C\c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C48H75NO7Si/c1-16-17-18-34(3)46(54-30-40-21-24-41(52-13)25-22-40)38(7)47(56-57(14,15)48(8,9)10)37(6)28-33(2)27-36(5)45(55-32-51-12)35(4)19-20-39-23-26-43-42(29-39)49(11)44(50)31-53-43/h17-27,29,34-38,45-47H,16,28,30-32H2,1-15H3/b18-17-,20-19-,33-27-/t34-,35-,36-,37-,38+,45-,46-,47+/m0/s1
InChIKeyKXVVIJSRDLDSIN-IHXIPULMSA-N
MW806.21 g/mol
LogP11.51
Rot. Bonds22

About 6-[(1Z,3S,4S,5S,6Z,9S,10R,11R,12S,13S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one

6-[(1Z,3S,4S,5S,6Z,9S,10R,11R,12S,13S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 23583969) has the molecular formula C48H75NO7Si and a molecular weight of 806.21 g/mol. Its IUPAC name is 6-[(1Z,3S,4S,5S,6Z,9S,10R,11R,12S,13S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(1Z,3S,4S,5S,6Z,9S,10R,11R,12S,13S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID23583969
Molecular FormulaC48H75NO7Si
Molecular Weight806.21 g/mol
Exact Mass805.53
IUPAC Name6-[(1Z,3S,4S,5S,6Z,9S,10R,11R,12S,13S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCC/C=C\[C@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)[C@@H](C)/C=C\c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C48H75NO7Si/c1-16-17-18-34(3)46(54-30-40-21-24-41(52-13)25-22-40)38(7)47(56-57(14,15)48(8,9)10)37(6)28-33(2)27-36(5)45(55-32-51-12)35(4)19-20-39-23-26-43-42(29-39)49(11)44(50)31-53-43/h17-27,29,34-38,45-47H,16,28,30-32H2,1-15H3/b18-17-,20-19-,33-27-/t34-,35-,36-,37-,38+,45-,46-,47+/m0/s1
InChIKeyKXVVIJSRDLDSIN-IHXIPULMSA-N
XLogP11.51
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.21
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[(1Z,3S,4S,5S,6Z,9S,10R,11R,12S,13S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1Z,3S,4S,5S,6Z,9S,10R,11R,12S,13S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(1Z,3S,4S,5S,6Z,9S,10R,11R,12S,13S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one (CID 23583969) is 6-[(1Z,3S,4S,5S,6Z,9S,10R,11R,12S,13S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(1Z,3S,4S,5S,6Z,9S,10R,11R,12S,13S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(1Z,3S,4S,5S,6Z,9S,10R,11R,12S,13S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one is CC/C=C\[C@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)[C@@H](C)/C=C\c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 6-[(1Z,3S,4S,5S,6Z,9S,10R,11R,12S,13S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is KXVVIJSRDLDSIN-IHXIPULMSA-N. The full InChI is InChI=1S/C48H75NO7Si/c1-16-17-18-34(3)46(54-30-40-21-24-41(52-13)25-22-40)38(7)47(56-57(14,15)48(8,9)10)37(6)28-33(2)27-36(5)45(55-32-51-12)35(4)19-20-39-23-26-43-42(29-39)49(11)44(50)31-53-43/h17-27,29,34-38,45-47H,16,28,30-32H2,1-15H3/b18-17-,20-19-,33-27-/t34-,35-,36-,37-,38+,45-,46-,47+/m0/s1.
What are the key properties of 6-[(1Z,3S,4S,5S,6Z,9S,10R,11R,12S,13S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one?
6-[(1Z,3S,4S,5S,6Z,9S,10R,11R,12S,13S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 806.21 g/mol, XLogP of 11.51, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1Z,3S,4S,5S,6Z,9S,10R,11R,12S,13S,14Z)-10-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-3,5,7,9,11,13-hexamethylheptadeca-1,6,14-trienyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 23583969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).