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

C39H61NO9 — CID 58571201

IUPAC3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-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@H](C)OC(=O)[C@@H]2OC(c3ccc(OC)cc3OC)N(C(=O)OC(C)(C)C)C2CC(C)C)O1
InChIInChI=1S/C39H61NO9/c1-16-31-39(12,13)34(47-32(17-2)46-31)25(7)23(5)24(6)26(8)45-36(41)33-29(20-22(3)4)40(37(42)49-38(9,10)11)35(48-33)28-19-18-27(43-14)21-30(28)44-15/h17-19,21-22,25-26,29,31-35H,2,16,20H2,1,3-15H3/b24-23+/t25-,26-,29?,31-,32?,33+,34-,35?/m0/s1
InChIKeyANMDCMTVRNOTDN-WEVZPHNMSA-N
MW687.91 g/mol
LogP8.39
Rot. Bonds12

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

3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 58571201) has the molecular formula C39H61NO9 and a molecular weight of 687.91 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID58571201
Molecular FormulaC39H61NO9
Molecular Weight687.91 g/mol
Exact Mass687.43
IUPAC Name3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-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@H](C)OC(=O)[C@@H]2OC(c3ccc(OC)cc3OC)N(C(=O)OC(C)(C)C)C2CC(C)C)O1
InChIInChI=1S/C39H61NO9/c1-16-31-39(12,13)34(47-32(17-2)46-31)25(7)23(5)24(6)26(8)45-36(41)33-29(20-22(3)4)40(37(42)49-38(9,10)11)35(48-33)28-19-18-27(43-14)21-30(28)44-15/h17-19,21-22,25-26,29,31-35H,2,16,20H2,1,3-15H3/b24-23+/t25-,26-,29?,31-,32?,33+,34-,35?/m0/s1
InChIKeyANMDCMTVRNOTDN-WEVZPHNMSA-N
XLogP8.39
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.91
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

3-O-tert-butyl 5-O-[(1R,3R,5S,7S,8S,9R,10R,13S,15R)-7,9,10,13-tetraacetyloxy-8,12,15-trimethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
CID 44427292
3-O-tert-butyl 5-O-[(1R,3R,5S,7S,8S,9R,10R,13S,15R)-7,9,10-triacetyloxy-5-hydroxy-8,12,15-trimethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
CID 44427309
3-O-tert-butyl 5-O-[(1R,3R,5S,7S,8S,9R,10R,13S,15R)-7,9,10-triacetyloxy-8,12,15-trimethyl-4-methylidene-5-[(E)-3-phenylprop-2-enoyl]oxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
CID 44427326
[(2R,3S,4R)-4-acetyloxy-2-(2,4-dimethoxyphenyl)-1-methyl-5-oxopyrrolidin-3-yl] acetate
CID 11013564
(4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid
CID 9909430
3-(1,1-Dimethylethyl) 5-methyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-phenyl-3,5-oxazolidinedicarboxylate
CID 10319548
(4S,5R)-4-cyclopropyl-2-(2,4-dimethoxyphenyl)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
CID 11036947
3-O-tert-butyl 5-O-methyl (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
CID 11350737
2-(2,4-Dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid
CID 18505451
3-O-tert-butyl 5-O-methyl 2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
CID 20727338
2-(2,4-Dimethoxyphenyl)-4-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidine-5-carboxylic acid
CID 22389495
2-(2,4-Dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 22389515

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate (CID 58571201) is 3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-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@H](C)OC(=O)[C@@H]2OC(c3ccc(OC)cc3OC)N(C(=O)OC(C)(C)C)C2CC(C)C)O1.
What is the InChIKey of 3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is ANMDCMTVRNOTDN-WEVZPHNMSA-N. The full InChI is InChI=1S/C39H61NO9/c1-16-31-39(12,13)34(47-32(17-2)46-31)25(7)23(5)24(6)26(8)45-36(41)33-29(20-22(3)4)40(37(42)49-38(9,10)11)35(48-33)28-19-18-27(43-14)21-30(28)44-15/h17-19,21-22,25-26,29,31-35H,2,16,20H2,1,3-15H3/b24-23+/t25-,26-,29?,31-,32?,33+,34-,35?/m0/s1.
What are the key properties of 3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate?
3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 687.91 g/mol, XLogP of 8.39, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 58571201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).