[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E)-16-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,10,14-tetramethyl-15-oxohexadeca-1,3,5,7,9,11,13-heptaenylidene]-3,5,5-trimethylcyclohexyl] acetate

C40H56O6 — CID 54585187

IUPAC[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E)-16-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,10,14-tetramethyl-15-oxohexadeca-1,3,5,7,9,11,13-heptaenylidene]-3,5,5-trimethylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C(C)/C=C/C=C(\C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1
InChIInChI=1S/C40H56O6/c1-27(14-12-15-29(3)20-21-35-36(6,7)24-33(45-31(5)41)25-38(35,10)44)18-19-28(2)16-13-17-30(4)34(43)26-40-37(8,9)22-32(42)23-39(40,11)46-40/h12-20,32-33,42,44H,22-26H2,1-11H3/b14-12+,16-13+,27-18+,28-19+,29-15+,30-17+/t21?,32-,33-,38+,39+,40-/m0/s1
InChIKeyMNUMHDZZMWCBBX-JWAQYZNWSA-N
MW632.88 g/mol
LogP8.14
Rot. Bonds10

About [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E)-16-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,10,14-tetramethyl-15-oxohexadeca-1,3,5,7,9,11,13-heptaenylidene]-3,5,5-trimethylcyclohexyl] acetate

[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E)-16-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,10,14-tetramethyl-15-oxohexadeca-1,3,5,7,9,11,13-heptaenylidene]-3,5,5-trimethylcyclohexyl] acetate (PubChem CID 54585187) has the molecular formula C40H56O6 and a molecular weight of 632.88 g/mol. Its IUPAC name is [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E)-16-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,10,14-tetramethyl-15-oxohexadeca-1,3,5,7,9,11,13-heptaenylidene]-3,5,5-trimethylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E)-16-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,10,14-tetramethyl-15-oxohexadeca-1,3,5,7,9,11,13-heptaenylidene]-3,5,5-trimethylcyclohexyl] acetate
PubChem CID54585187
Molecular FormulaC40H56O6
Molecular Weight632.88 g/mol
Exact Mass632.41
IUPAC Name[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E)-16-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,10,14-tetramethyl-15-oxohexadeca-1,3,5,7,9,11,13-heptaenylidene]-3,5,5-trimethylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C(C)/C=C/C=C(\C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1
InChIInChI=1S/C40H56O6/c1-27(14-12-15-29(3)20-21-35-36(6,7)24-33(45-31(5)41)25-38(35,10)44)18-19-28(2)16-13-17-30(4)34(43)26-40-37(8,9)22-32(42)23-39(40,11)46-40/h12-20,32-33,42,44H,22-26H2,1-11H3/b14-12+,16-13+,27-18+,28-19+,29-15+,30-17+/t21?,32-,33-,38+,39+,40-/m0/s1
InChIKeyMNUMHDZZMWCBBX-JWAQYZNWSA-N
XLogP8.14
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.88
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E)-16-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,10,14-tetramethyl-15-oxohexadeca-1,3,5,7,9,11,13-heptaenylidene]-3,5,5-trimethylcyclohexyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E)-16-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,10,14-tetramethyl-15-oxohexadeca-1,3,5,7,9,11,13-heptaenylidene]-3,5,5-trimethylcyclohexyl] acetate?
The IUPAC name of [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E)-16-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,10,14-tetramethyl-15-oxohexadeca-1,3,5,7,9,11,13-heptaenylidene]-3,5,5-trimethylcyclohexyl] acetate (CID 54585187) is [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E)-16-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,10,14-tetramethyl-15-oxohexadeca-1,3,5,7,9,11,13-heptaenylidene]-3,5,5-trimethylcyclohexyl] acetate.
What is the SMILES notation for [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E)-16-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,10,14-tetramethyl-15-oxohexadeca-1,3,5,7,9,11,13-heptaenylidene]-3,5,5-trimethylcyclohexyl] acetate?
The canonical SMILES for [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E)-16-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,10,14-tetramethyl-15-oxohexadeca-1,3,5,7,9,11,13-heptaenylidene]-3,5,5-trimethylcyclohexyl] acetate is CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C(C)/C=C/C=C(\C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1.
What is the InChIKey of [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E)-16-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,10,14-tetramethyl-15-oxohexadeca-1,3,5,7,9,11,13-heptaenylidene]-3,5,5-trimethylcyclohexyl] acetate?
The InChIKey is MNUMHDZZMWCBBX-JWAQYZNWSA-N. The full InChI is InChI=1S/C40H56O6/c1-27(14-12-15-29(3)20-21-35-36(6,7)24-33(45-31(5)41)25-38(35,10)44)18-19-28(2)16-13-17-30(4)34(43)26-40-37(8,9)22-32(42)23-39(40,11)46-40/h12-20,32-33,42,44H,22-26H2,1-11H3/b14-12+,16-13+,27-18+,28-19+,29-15+,30-17+/t21?,32-,33-,38+,39+,40-/m0/s1.
What are the key properties of [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E)-16-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,10,14-tetramethyl-15-oxohexadeca-1,3,5,7,9,11,13-heptaenylidene]-3,5,5-trimethylcyclohexyl] acetate?
[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E)-16-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,10,14-tetramethyl-15-oxohexadeca-1,3,5,7,9,11,13-heptaenylidene]-3,5,5-trimethylcyclohexyl] acetate has a molecular weight of 632.88 g/mol, XLogP of 8.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E)-16-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,10,14-tetramethyl-15-oxohexadeca-1,3,5,7,9,11,13-heptaenylidene]-3,5,5-trimethylcyclohexyl] acetate is sourced from PubChem (CID 54585187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).