3-O-tert-butyl 5-O-[(E,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate

C39H61NO8 — CID 163429416

IUPAC3-O-tert-butyl 5-O-[(E,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
SMILESC=CC1O[C@@H](CC)C(C)(C)[C@H]([C@@H](C)/C(C)=C(\C)C(C)OC(=O)[C@@H]2OC(c3ccc(C)cc3OC)N(C(=O)OC(C)(C)C)[C@H]2CC(C)C)O1
InChIInChI=1S/C39H61NO8/c1-16-31-39(13,14)34(46-32(17-2)45-31)26(8)24(6)25(7)27(9)44-36(41)33-29(20-22(3)4)40(37(42)48-38(10,11)12)35(47-33)28-19-18-23(5)21-30(28)43-15/h17-19,21-22,26-27,29,31-35H,2,16,20H2,1,3-15H3/b25-24+/t26-,27?,29-,31-,32?,33+,34-,35?/m0/s1
InChIKeyDPXYXJWBHWVYGB-JOIQAFHUSA-N
MW671.92 g/mol
LogP8.69
Rot. Bonds11

About 3-O-tert-butyl 5-O-[(E,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate

3-O-tert-butyl 5-O-[(E,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 163429416) has the molecular formula C39H61NO8 and a molecular weight of 671.92 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-[(E,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-[(E,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID163429416
Molecular FormulaC39H61NO8
Molecular Weight671.92 g/mol
Exact Mass671.44
IUPAC Name3-O-tert-butyl 5-O-[(E,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
SMILESC=CC1O[C@@H](CC)C(C)(C)[C@H]([C@@H](C)/C(C)=C(\C)C(C)OC(=O)[C@@H]2OC(c3ccc(C)cc3OC)N(C(=O)OC(C)(C)C)[C@H]2CC(C)C)O1
InChIInChI=1S/C39H61NO8/c1-16-31-39(13,14)34(46-32(17-2)45-31)26(8)24(6)25(7)27(9)44-36(41)33-29(20-22(3)4)40(37(42)48-38(10,11)12)35(47-33)28-19-18-23(5)21-30(28)43-15/h17-19,21-22,26-27,29,31-35H,2,16,20H2,1,3-15H3/b25-24+/t26-,27?,29-,31-,32?,33+,34-,35?/m0/s1
InChIKeyDPXYXJWBHWVYGB-JOIQAFHUSA-N
XLogP8.69
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.92
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-O-tert-butyl 5-O-[(E,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-[(E,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-[(E,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate (CID 163429416) is 3-O-tert-butyl 5-O-[(E,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-[(E,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-[(E,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate is C=CC1O[C@@H](CC)C(C)(C)[C@H]([C@@H](C)/C(C)=C(\C)C(C)OC(=O)[C@@H]2OC(c3ccc(C)cc3OC)N(C(=O)OC(C)(C)C)[C@H]2CC(C)C)O1.
What is the InChIKey of 3-O-tert-butyl 5-O-[(E,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is DPXYXJWBHWVYGB-JOIQAFHUSA-N. The full InChI is InChI=1S/C39H61NO8/c1-16-31-39(13,14)34(46-32(17-2)45-31)26(8)24(6)25(7)27(9)44-36(41)33-29(20-22(3)4)40(37(42)48-38(10,11)12)35(47-33)28-19-18-23(5)21-30(28)43-15/h17-19,21-22,26-27,29,31-35H,2,16,20H2,1,3-15H3/b25-24+/t26-,27?,29-,31-,32?,33+,34-,35?/m0/s1.
What are the key properties of 3-O-tert-butyl 5-O-[(E,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
3-O-tert-butyl 5-O-[(E,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 671.92 g/mol, XLogP of 8.69, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-[(E,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 163429416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).