[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate;[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] 3-methylbut-2-enoate;(2S)-2-amino-3-[4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl]propanoic acid;2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;molecular hydrogen

C77H108Cl2N4O20 — CID 161301005

IUPAC[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate;[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] 3-methylbut-2-enoate;(2S)-2-amino-3-[4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl]propanoic acid;2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;molecular hydrogen
SMILESC/C=C(/C)C(=O)OC1C(O)C(C)OC(OC(C)(C)C2CC=C(C)CC2)C1OC(C)=O.CC(=O)OC1C(OC(C)(C)C2CC=C(C)CC2)OC(C)C(O)C1OC(=O)C=C(C)C.NC1(C(=O)O)CC2CCC1C2.Nc1cc(COc2c(Cl)cc(C[C@H](N)C(=O)O)cc2Cl)c2oc(-c3ccccc3)nc2c1.[H][H].[H][H]
InChIInChI=1S/C23H19Cl2N3O4.2C23H36O7.C8H13NO2.2H2/c24-16-6-12(8-18(27)23(29)30)7-17(25)21(16)31-11-14-9-15(26)10-19-20(14)32-22(28-19)13-4-2-1-3-5-13;1-13(2)12-18(25)29-20-19(26)15(4)27-22(21(20)28-16(5)24)30-23(6,7)17-10-8-14(3)9-11-17;1-8-14(3)21(26)29-19-18(25)15(4)27-22(20(19)28-16(5)24)30-23(6,7)17-11-9-13(2)10-12-17;9-8(7(10)11)4-5-1-2-6(8)3-5;;/h1-7,9-10,18H,8,11,26-27H2,(H,29,30);8,12,15,17,19-22,26H,9-11H2,1-7H3;8-9,15,17-20,22,25H,10-12H2,1-7H3;5-6H,1-4,9H2,(H,10,11);2*1H/b;;14-8-;;;/t18-;;;;;/m0...../s1
InChIKeyVHPQTGBNAZKRET-MPOSQWSCSA-N
MW1480.62 g/mol
LogP12.88
Rot. Bonds20

About [5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate;[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] 3-methylbut-2-enoate;(2S)-2-amino-3-[4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl]propanoic acid;2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;molecular hydrogen

[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate;[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] 3-methylbut-2-enoate;(2S)-2-amino-3-[4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl]propanoic acid;2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;molecular hydrogen (PubChem CID 161301005) has the molecular formula C77H108Cl2N4O20 and a molecular weight of 1480.62 g/mol. Its IUPAC name is [5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate;[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] 3-methylbut-2-enoate;(2S)-2-amino-3-[4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl]propanoic acid;2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;molecular hydrogen.

Molecular Properties

Compound Name[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate;[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] 3-methylbut-2-enoate;(2S)-2-amino-3-[4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl]propanoic acid;2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;molecular hydrogen
PubChem CID161301005
Molecular FormulaC77H108Cl2N4O20
Molecular Weight1480.62 g/mol
Exact Mass1478.69
IUPAC Name[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate;[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] 3-methylbut-2-enoate;(2S)-2-amino-3-[4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl]propanoic acid;2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;molecular hydrogen
SMILESC/C=C(/C)C(=O)OC1C(O)C(C)OC(OC(C)(C)C2CC=C(C)CC2)C1OC(C)=O.CC(=O)OC1C(OC(C)(C)C2CC=C(C)CC2)OC(C)C(O)C1OC(=O)C=C(C)C.NC1(C(=O)O)CC2CCC1C2.Nc1cc(COc2c(Cl)cc(C[C@H](N)C(=O)O)cc2Cl)c2oc(-c3ccccc3)nc2c1.[H][H].[H][H]
InChIInChI=1S/C23H19Cl2N3O4.2C23H36O7.C8H13NO2.2H2/c24-16-6-12(8-18(27)23(29)30)7-17(25)21(16)31-11-14-9-15(26)10-19-20(14)32-22(28-19)13-4-2-1-3-5-13;1-13(2)12-18(25)29-20-19(26)15(4)27-22(21(20)28-16(5)24)30-23(6,7)17-10-8-14(3)9-11-17;1-8-14(3)21(26)29-19-18(25)15(4)27-22(20(19)28-16(5)24)30-23(6,7)17-11-9-13(2)10-12-17;9-8(7(10)11)4-5-1-2-6(8)3-5;;/h1-7,9-10,18H,8,11,26-27H2,(H,29,30);8,12,15,17,19-22,26H,9-11H2,1-7H3;8-9,15,17-20,22,25H,10-12H2,1-7H3;5-6H,1-4,9H2,(H,10,11);2*1H/b;;14-8-;;;/t18-;;;;;/m0...../s1
InChIKeyVHPQTGBNAZKRET-MPOSQWSCSA-N
XLogP12.88
TPSA370.50 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001480.62
LogP ≤ 512.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate;[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] 3-methylbut-2-enoate;(2S)-2-amino-3-[4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl]propanoic acid;2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate;[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] 3-methylbut-2-enoate;(2S)-2-amino-3-[4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl]propanoic acid;2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;molecular hydrogen?
The IUPAC name of [5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate;[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] 3-methylbut-2-enoate;(2S)-2-amino-3-[4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl]propanoic acid;2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;molecular hydrogen (CID 161301005) is [5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate;[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] 3-methylbut-2-enoate;(2S)-2-amino-3-[4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl]propanoic acid;2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;molecular hydrogen.
What is the SMILES notation for [5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate;[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] 3-methylbut-2-enoate;(2S)-2-amino-3-[4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl]propanoic acid;2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;molecular hydrogen?
The canonical SMILES for [5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate;[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] 3-methylbut-2-enoate;(2S)-2-amino-3-[4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl]propanoic acid;2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;molecular hydrogen is C/C=C(/C)C(=O)OC1C(O)C(C)OC(OC(C)(C)C2CC=C(C)CC2)C1OC(C)=O.CC(=O)OC1C(OC(C)(C)C2CC=C(C)CC2)OC(C)C(O)C1OC(=O)C=C(C)C.NC1(C(=O)O)CC2CCC1C2.Nc1cc(COc2c(Cl)cc(C[C@H](N)C(=O)O)cc2Cl)c2oc(-c3ccccc3)nc2c1.[H][H].[H][H].
What is the InChIKey of [5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate;[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] 3-methylbut-2-enoate;(2S)-2-amino-3-[4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl]propanoic acid;2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;molecular hydrogen?
The InChIKey is VHPQTGBNAZKRET-MPOSQWSCSA-N. The full InChI is InChI=1S/C23H19Cl2N3O4.2C23H36O7.C8H13NO2.2H2/c24-16-6-12(8-18(27)23(29)30)7-17(25)21(16)31-11-14-9-15(26)10-19-20(14)32-22(28-19)13-4-2-1-3-5-13;1-13(2)12-18(25)29-20-19(26)15(4)27-22(21(20)28-16(5)24)30-23(6,7)17-10-8-14(3)9-11-17;1-8-14(3)21(26)29-19-18(25)15(4)27-22(20(19)28-16(5)24)30-23(6,7)17-11-9-13(2)10-12-17;9-8(7(10)11)4-5-1-2-6(8)3-5;;/h1-7,9-10,18H,8,11,26-27H2,(H,29,30);8,12,15,17,19-22,26H,9-11H2,1-7H3;8-9,15,17-20,22,25H,10-12H2,1-7H3;5-6H,1-4,9H2,(H,10,11);2*1H/b;;14-8-;;;/t18-;;;;;/m0...../s1.
What are the key properties of [5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate;[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] 3-methylbut-2-enoate;(2S)-2-amino-3-[4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl]propanoic acid;2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;molecular hydrogen?
[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate;[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] 3-methylbut-2-enoate;(2S)-2-amino-3-[4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl]propanoic acid;2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;molecular hydrogen has a molecular weight of 1480.62 g/mol, XLogP of 12.88, 20 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate;[5-acetyloxy-3-hydroxy-2-methyl-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-4-yl] 3-methylbut-2-enoate;(2S)-2-amino-3-[4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl]propanoic acid;2-aminobicyclo[2.2.1]heptane-2-carboxylic acid;molecular hydrogen is sourced from PubChem (CID 161301005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).