(E)-8-[(3R,4S,5R)-3-acetyloxy-5-[(E)-8-[(1R,2S,5R,6S)-5-acetyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoyl]oxy-4-hydroxy-6-oxocyclohexen-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid

C36H38O12 — CID 102002496

IUPAC(E)-8-[(3R,4S,5R)-3-acetyloxy-5-[(E)-8-[(1R,2S,5R,6S)-5-acetyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoyl]oxy-4-hydroxy-6-oxocyclohexen-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid
SMILESC=C(C#CC1=C[C@@H](OC(C)=O)[C@H](O)[C@@H](OC(=O)/C(C)=C/CCC(=C)C#CC2=C[C@@H](OC(C)=O)[C@@H]3O[C@@H]3[C@H]2O)C1=O)CC/C=C(\C)C(=O)O
InChIInChI=1S/C36H38O12/c1-19(9-7-11-21(3)35(42)43)13-15-25-17-27(45-23(5)37)31(41)33(29(25)39)48-36(44)22(4)12-8-10-20(2)14-16-26-18-28(46-24(6)38)32-34(47-32)30(26)40/h11-12,17-18,27-28,30-34,40-41H,1-2,7-10H2,3-6H3,(H,42,43)/b21-11+,22-12+/t27-,28-,30+,31+,32+,33+,34-/m1/s1
InChIKeyGAZUVLCZDHVQGW-LVVFCLEYSA-N
MW662.69 g/mol
LogP2.36
Rot. Bonds11

About (E)-8-[(3R,4S,5R)-3-acetyloxy-5-[(E)-8-[(1R,2S,5R,6S)-5-acetyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoyl]oxy-4-hydroxy-6-oxocyclohexen-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid

(E)-8-[(3R,4S,5R)-3-acetyloxy-5-[(E)-8-[(1R,2S,5R,6S)-5-acetyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoyl]oxy-4-hydroxy-6-oxocyclohexen-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid (PubChem CID 102002496) has the molecular formula C36H38O12 and a molecular weight of 662.69 g/mol. Its IUPAC name is (E)-8-[(3R,4S,5R)-3-acetyloxy-5-[(E)-8-[(1R,2S,5R,6S)-5-acetyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoyl]oxy-4-hydroxy-6-oxocyclohexen-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid.

Molecular Properties

Compound Name(E)-8-[(3R,4S,5R)-3-acetyloxy-5-[(E)-8-[(1R,2S,5R,6S)-5-acetyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoyl]oxy-4-hydroxy-6-oxocyclohexen-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid
PubChem CID102002496
Molecular FormulaC36H38O12
Molecular Weight662.69 g/mol
Exact Mass662.24
IUPAC Name(E)-8-[(3R,4S,5R)-3-acetyloxy-5-[(E)-8-[(1R,2S,5R,6S)-5-acetyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoyl]oxy-4-hydroxy-6-oxocyclohexen-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid
SMILESC=C(C#CC1=C[C@@H](OC(C)=O)[C@H](O)[C@@H](OC(=O)/C(C)=C/CCC(=C)C#CC2=C[C@@H](OC(C)=O)[C@@H]3O[C@@H]3[C@H]2O)C1=O)CC/C=C(\C)C(=O)O
InChIInChI=1S/C36H38O12/c1-19(9-7-11-21(3)35(42)43)13-15-25-17-27(45-23(5)37)31(41)33(29(25)39)48-36(44)22(4)12-8-10-20(2)14-16-26-18-28(46-24(6)38)32-34(47-32)30(26)40/h11-12,17-18,27-28,30-34,40-41H,1-2,7-10H2,3-6H3,(H,42,43)/b21-11+,22-12+/t27-,28-,30+,31+,32+,33+,34-/m1/s1
InChIKeyGAZUVLCZDHVQGW-LVVFCLEYSA-N
XLogP2.36
TPSA186.26 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.69
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-8-[(3R,4S,5R)-3-acetyloxy-5-[(E)-8-[(1R,2S,5R,6S)-5-acetyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoyl]oxy-4-hydroxy-6-oxocyclohexen-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-8-[(3R,4S,5R)-3-acetyloxy-5-[(E)-8-[(1R,2S,5R,6S)-5-acetyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoyl]oxy-4-hydroxy-6-oxocyclohexen-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid?
The IUPAC name of (E)-8-[(3R,4S,5R)-3-acetyloxy-5-[(E)-8-[(1R,2S,5R,6S)-5-acetyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoyl]oxy-4-hydroxy-6-oxocyclohexen-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid (CID 102002496) is (E)-8-[(3R,4S,5R)-3-acetyloxy-5-[(E)-8-[(1R,2S,5R,6S)-5-acetyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoyl]oxy-4-hydroxy-6-oxocyclohexen-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid.
What is the SMILES notation for (E)-8-[(3R,4S,5R)-3-acetyloxy-5-[(E)-8-[(1R,2S,5R,6S)-5-acetyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoyl]oxy-4-hydroxy-6-oxocyclohexen-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid?
The canonical SMILES for (E)-8-[(3R,4S,5R)-3-acetyloxy-5-[(E)-8-[(1R,2S,5R,6S)-5-acetyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoyl]oxy-4-hydroxy-6-oxocyclohexen-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid is C=C(C#CC1=C[C@@H](OC(C)=O)[C@H](O)[C@@H](OC(=O)/C(C)=C/CCC(=C)C#CC2=C[C@@H](OC(C)=O)[C@@H]3O[C@@H]3[C@H]2O)C1=O)CC/C=C(\C)C(=O)O.
What is the InChIKey of (E)-8-[(3R,4S,5R)-3-acetyloxy-5-[(E)-8-[(1R,2S,5R,6S)-5-acetyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoyl]oxy-4-hydroxy-6-oxocyclohexen-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid?
The InChIKey is GAZUVLCZDHVQGW-LVVFCLEYSA-N. The full InChI is InChI=1S/C36H38O12/c1-19(9-7-11-21(3)35(42)43)13-15-25-17-27(45-23(5)37)31(41)33(29(25)39)48-36(44)22(4)12-8-10-20(2)14-16-26-18-28(46-24(6)38)32-34(47-32)30(26)40/h11-12,17-18,27-28,30-34,40-41H,1-2,7-10H2,3-6H3,(H,42,43)/b21-11+,22-12+/t27-,28-,30+,31+,32+,33+,34-/m1/s1.
What are the key properties of (E)-8-[(3R,4S,5R)-3-acetyloxy-5-[(E)-8-[(1R,2S,5R,6S)-5-acetyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoyl]oxy-4-hydroxy-6-oxocyclohexen-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid?
(E)-8-[(3R,4S,5R)-3-acetyloxy-5-[(E)-8-[(1R,2S,5R,6S)-5-acetyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoyl]oxy-4-hydroxy-6-oxocyclohexen-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid has a molecular weight of 662.69 g/mol, XLogP of 2.36, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-[(3R,4S,5R)-3-acetyloxy-5-[(E)-8-[(1R,2S,5R,6S)-5-acetyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2-methyl-6-methylideneoct-2-en-7-ynoyl]oxy-4-hydroxy-6-oxocyclohexen-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid is sourced from PubChem (CID 102002496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).