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

C50H66O8 — CID 159834876

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;(10-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate
SMILESC/C(=C\C(=O)OC1C2C(C)CCC2C2(C)OC1(C(C)C)CC2=O)c1ccccc1.C/C(=C\C(=O)OC1C2C(C)CCC2C2(C)OC1(C(C)C)CC2O)c1ccccc1
InChIInChI=1S/C25H34O4.C25H32O4/c2*1-15(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/h6-10,13,15-16,19-20,22-23,26H,11-12,14H2,1-5H3;6-10,13,15-16,19,22-23H,11-12,14H2,1-5H3/b2*17-13+
InChIKeyNNXXHAPDUPZZGK-XATDXQFTSA-N
MW795.07 g/mol
LogP9.43
Rot. Bonds8

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

(1,5-dimethyl-10-oxo-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate;(10-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate (PubChem CID 159834876) has the molecular formula C50H66O8 and a molecular weight of 795.07 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;(10-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate.

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;(10-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate
PubChem CID159834876
Molecular FormulaC50H66O8
Molecular Weight795.07 g/mol
Exact Mass794.48
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;(10-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate
SMILESC/C(=C\C(=O)OC1C2C(C)CCC2C2(C)OC1(C(C)C)CC2=O)c1ccccc1.C/C(=C\C(=O)OC1C2C(C)CCC2C2(C)OC1(C(C)C)CC2O)c1ccccc1
InChIInChI=1S/C25H34O4.C25H32O4/c2*1-15(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/h6-10,13,15-16,19-20,22-23,26H,11-12,14H2,1-5H3;6-10,13,15-16,19,22-23H,11-12,14H2,1-5H3/b2*17-13+
InChIKeyNNXXHAPDUPZZGK-XATDXQFTSA-N
XLogP9.43
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.07
LogP ≤ 59.43
H-Bond Donors ≤ 51
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;(10-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate?
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;(10-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate (CID 159834876) 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;(10-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate.
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;(10-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate?
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;(10-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate is C/C(=C\C(=O)OC1C2C(C)CCC2C2(C)OC1(C(C)C)CC2=O)c1ccccc1.C/C(=C\C(=O)OC1C2C(C)CCC2C2(C)OC1(C(C)C)CC2O)c1ccccc1.
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;(10-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate?
The InChIKey is NNXXHAPDUPZZGK-XATDXQFTSA-N. The full InChI is InChI=1S/C25H34O4.C25H32O4/c2*1-15(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/h6-10,13,15-16,19-20,22-23,26H,11-12,14H2,1-5H3;6-10,13,15-16,19,22-23H,11-12,14H2,1-5H3/b2*17-13+.
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;(10-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate?
(1,5-dimethyl-10-oxo-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate;(10-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate has a molecular weight of 795.07 g/mol, XLogP of 9.43, 8 rotatable bonds, 1 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;(10-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl) (E)-3-phenylbut-2-enoate is sourced from PubChem (CID 159834876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).