(1,5-dimethyl-10-oxo-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate;7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one;(E)-3-phenylbut-2-enoic acid

C50H66O9 — CID 159185037

IUPAC(1,5-dimethyl-10-oxo-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate;7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one;(E)-3-phenylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccccc1.C/C(=C\C(=O)OC1C2C(C)CCC2C2(C)OC1(C(C)C)CC2=O)c1ccccc1.CC1CCC2C1C(O)C1(C(C)C)CC(=O)C2(C)O1
InChIInChI=1S/C25H32O4.C15H24O3.C10H10O2/c1-15(2)25-14-20(26)24(5,29-25)19-12-11-16(3)22(19)23(25)28-21(27)13-17(4)18-9-7-6-8-10-18;1-8(2)15-7-11(16)14(4,18-15)10-6-5-9(3)12(10)13(15)17;1-8(7-10(11)12)9-5-3-2-4-6-9/h6-10,13,15-16,19,22-23H,11-12,14H2,1-5H3;8-10,12-13,17H,5-7H2,1-4H3;2-7H,1H3,(H,11,12)/b17-13+;;8-7+
InChIKeyKNJLXURFPMAVCM-AYIOWBQISA-N
MW811.07 g/mol
LogP9.16
Rot. Bonds7

About (1,5-dimethyl-10-oxo-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate;7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one;(E)-3-phenylbut-2-enoic acid

(1,5-dimethyl-10-oxo-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate;7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one;(E)-3-phenylbut-2-enoic acid (PubChem CID 159185037) has the molecular formula C50H66O9 and a molecular weight of 811.07 g/mol. Its IUPAC name is (1,5-dimethyl-10-oxo-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate;7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one;(E)-3-phenylbut-2-enoic acid.

Molecular Properties

Compound Name(1,5-dimethyl-10-oxo-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate;7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one;(E)-3-phenylbut-2-enoic acid
PubChem CID159185037
Molecular FormulaC50H66O9
Molecular Weight811.07 g/mol
Exact Mass810.47
IUPAC Name(1,5-dimethyl-10-oxo-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate;7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one;(E)-3-phenylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccccc1.C/C(=C\C(=O)OC1C2C(C)CCC2C2(C)OC1(C(C)C)CC2=O)c1ccccc1.CC1CCC2C1C(O)C1(C(C)C)CC(=O)C2(C)O1
InChIInChI=1S/C25H32O4.C15H24O3.C10H10O2/c1-15(2)25-14-20(26)24(5,29-25)19-12-11-16(3)22(19)23(25)28-21(27)13-17(4)18-9-7-6-8-10-18;1-8(2)15-7-11(16)14(4,18-15)10-6-5-9(3)12(10)13(15)17;1-8(7-10(11)12)9-5-3-2-4-6-9/h6-10,13,15-16,19,22-23H,11-12,14H2,1-5H3;8-10,12-13,17H,5-7H2,1-4H3;2-7H,1H3,(H,11,12)/b17-13+;;8-7+
InChIKeyKNJLXURFPMAVCM-AYIOWBQISA-N
XLogP9.16
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.07
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,5-dimethyl-10-oxo-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate;7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one;(E)-3-phenylbut-2-enoic acid?
The IUPAC name of (1,5-dimethyl-10-oxo-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate;7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one;(E)-3-phenylbut-2-enoic acid (CID 159185037) is (1,5-dimethyl-10-oxo-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate;7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one;(E)-3-phenylbut-2-enoic acid.
What is the SMILES notation for (1,5-dimethyl-10-oxo-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate;7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one;(E)-3-phenylbut-2-enoic acid?
The canonical SMILES for (1,5-dimethyl-10-oxo-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate;7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one;(E)-3-phenylbut-2-enoic acid is C/C(=C\C(=O)O)c1ccccc1.C/C(=C\C(=O)OC1C2C(C)CCC2C2(C)OC1(C(C)C)CC2=O)c1ccccc1.CC1CCC2C1C(O)C1(C(C)C)CC(=O)C2(C)O1.
What is the InChIKey of (1,5-dimethyl-10-oxo-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate;7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one;(E)-3-phenylbut-2-enoic acid?
The InChIKey is KNJLXURFPMAVCM-AYIOWBQISA-N. The full InChI is InChI=1S/C25H32O4.C15H24O3.C10H10O2/c1-15(2)25-14-20(26)24(5,29-25)19-12-11-16(3)22(19)23(25)28-21(27)13-17(4)18-9-7-6-8-10-18;1-8(2)15-7-11(16)14(4,18-15)10-6-5-9(3)12(10)13(15)17;1-8(7-10(11)12)9-5-3-2-4-6-9/h6-10,13,15-16,19,22-23H,11-12,14H2,1-5H3;8-10,12-13,17H,5-7H2,1-4H3;2-7H,1H3,(H,11,12)/b17-13+;;8-7+.
What are the key properties of (1,5-dimethyl-10-oxo-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate;7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one;(E)-3-phenylbut-2-enoic acid?
(1,5-dimethyl-10-oxo-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate;7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one;(E)-3-phenylbut-2-enoic acid has a molecular weight of 811.07 g/mol, XLogP of 9.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethyl-10-oxo-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate;7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-one;(E)-3-phenylbut-2-enoic acid is sourced from PubChem (CID 159185037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).