2-trimethylsilylethyl N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-N-[(2R,5R,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-methyl-2-phenylmethoxyoctanoyl]carbamate

C48H85NO14Si3 — CID 10996692

IUPAC2-trimethylsilylethyl N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-N-[(2R,5R,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-methyl-2-phenylmethoxyoctanoyl]carbamate
SMILESCO[C@@H]1[C@H]2OCO[C@H](N(C(=O)OCC[Si](C)(C)C)C(=O)[C@H](OCc3ccccc3)C(O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](C[C@H]2COC(=O)O2)C1(C)C
InChIInChI=1S/C48H85NO14Si3/c1-31(32(2)62-65(15,16)46(3,4)5)36(63-66(17,18)47(6,7)8)27-35(50)38(56-28-33-22-20-19-21-23-33)42(51)49(44(52)55-24-25-64(12,13)14)43-40-39(58-30-59-43)41(54-11)48(9,10)37(61-40)26-34-29-57-45(53)60-34/h19-23,31-32,34-41,43,50H,24-30H2,1-18H3/t31-,32+,34-,35?,36+,37+,38+,39-,40-,41+,43-/m0/s1
InChIKeyAIXSTWSSZVJJBO-PFAODNLZSA-N
MW984.46 g/mol
LogP9.50
Rot. Bonds20

About 2-trimethylsilylethyl N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-N-[(2R,5R,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-methyl-2-phenylmethoxyoctanoyl]carbamate

2-trimethylsilylethyl N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-N-[(2R,5R,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-methyl-2-phenylmethoxyoctanoyl]carbamate (PubChem CID 10996692) has the molecular formula C48H85NO14Si3 and a molecular weight of 984.46 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-N-[(2R,5R,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-methyl-2-phenylmethoxyoctanoyl]carbamate.

Molecular Properties

Compound Name2-trimethylsilylethyl N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-N-[(2R,5R,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-methyl-2-phenylmethoxyoctanoyl]carbamate
PubChem CID10996692
Molecular FormulaC48H85NO14Si3
Molecular Weight984.46 g/mol
Exact Mass983.53
IUPAC Name2-trimethylsilylethyl N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-N-[(2R,5R,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-methyl-2-phenylmethoxyoctanoyl]carbamate
SMILESCO[C@@H]1[C@H]2OCO[C@H](N(C(=O)OCC[Si](C)(C)C)C(=O)[C@H](OCc3ccccc3)C(O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](C[C@H]2COC(=O)O2)C1(C)C
InChIInChI=1S/C48H85NO14Si3/c1-31(32(2)62-65(15,16)46(3,4)5)36(63-66(17,18)47(6,7)8)27-35(50)38(56-28-33-22-20-19-21-23-33)42(51)49(44(52)55-24-25-64(12,13)14)43-40-39(58-30-59-43)41(54-11)48(9,10)37(61-40)26-34-29-57-45(53)60-34/h19-23,31-32,34-41,43,50H,24-30H2,1-18H3/t31-,32+,34-,35?,36+,37+,38+,39-,40-,41+,43-/m0/s1
InChIKeyAIXSTWSSZVJJBO-PFAODNLZSA-N
XLogP9.50
TPSA166.98 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.46
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-N-[(2R,5R,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-methyl-2-phenylmethoxyoctanoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-N-[(2R,5R,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-methyl-2-phenylmethoxyoctanoyl]carbamate?
The IUPAC name of 2-trimethylsilylethyl N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-N-[(2R,5R,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-methyl-2-phenylmethoxyoctanoyl]carbamate (CID 10996692) is 2-trimethylsilylethyl N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-N-[(2R,5R,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-methyl-2-phenylmethoxyoctanoyl]carbamate.
What is the SMILES notation for 2-trimethylsilylethyl N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-N-[(2R,5R,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-methyl-2-phenylmethoxyoctanoyl]carbamate?
The canonical SMILES for 2-trimethylsilylethyl N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-N-[(2R,5R,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-methyl-2-phenylmethoxyoctanoyl]carbamate is CO[C@@H]1[C@H]2OCO[C@H](N(C(=O)OCC[Si](C)(C)C)C(=O)[C@H](OCc3ccccc3)C(O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H](C[C@H]2COC(=O)O2)C1(C)C.
What is the InChIKey of 2-trimethylsilylethyl N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-N-[(2R,5R,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-methyl-2-phenylmethoxyoctanoyl]carbamate?
The InChIKey is AIXSTWSSZVJJBO-PFAODNLZSA-N. The full InChI is InChI=1S/C48H85NO14Si3/c1-31(32(2)62-65(15,16)46(3,4)5)36(63-66(17,18)47(6,7)8)27-35(50)38(56-28-33-22-20-19-21-23-33)42(51)49(44(52)55-24-25-64(12,13)14)43-40-39(58-30-59-43)41(54-11)48(9,10)37(61-40)26-34-29-57-45(53)60-34/h19-23,31-32,34-41,43,50H,24-30H2,1-18H3/t31-,32+,34-,35?,36+,37+,38+,39-,40-,41+,43-/m0/s1.
What are the key properties of 2-trimethylsilylethyl N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-N-[(2R,5R,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-methyl-2-phenylmethoxyoctanoyl]carbamate?
2-trimethylsilylethyl N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-N-[(2R,5R,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-methyl-2-phenylmethoxyoctanoyl]carbamate has a molecular weight of 984.46 g/mol, XLogP of 9.50, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl N-[(4S,4aS,6R,8S,8aR)-8-methoxy-7,7-dimethyl-6-[[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-N-[(2R,5R,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-6-methyl-2-phenylmethoxyoctanoyl]carbamate is sourced from PubChem (CID 10996692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).