[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-(6-methylnaphthalen-1-yl)acetate

C29H28O5 — CID 129289550

IUPAC[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-(6-methylnaphthalen-1-yl)acetate
SMILESC=C1OC2CC3=C[C@@H](C/C(C)=C\[C@@H](OC(=O)Cc4cccc5cc(C)ccc45)[C@@H]2C1=C)OC3=O
InChIInChI=1S/C29H28O5/c1-16-8-9-24-20(10-16)6-5-7-21(24)15-27(30)34-25-12-17(2)11-23-13-22(29(31)33-23)14-26-28(25)18(3)19(4)32-26/h5-10,12-13,23,25-26,28H,3-4,11,14-15H2,1-2H3/b17-12-/t23-,25-,26?,28+/m1/s1
InChIKeySRQBEOYSYLMGNE-GHKSDMNQSA-N
MW456.54 g/mol
LogP5.28
Rot. Bonds3

About [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-(6-methylnaphthalen-1-yl)acetate

[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-(6-methylnaphthalen-1-yl)acetate (PubChem CID 129289550) has the molecular formula C29H28O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-(6-methylnaphthalen-1-yl)acetate.

Molecular Properties

Compound Name[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-(6-methylnaphthalen-1-yl)acetate
PubChem CID129289550
Molecular FormulaC29H28O5
Molecular Weight456.54 g/mol
Exact Mass456.19
IUPAC Name[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-(6-methylnaphthalen-1-yl)acetate
SMILESC=C1OC2CC3=C[C@@H](C/C(C)=C\[C@@H](OC(=O)Cc4cccc5cc(C)ccc45)[C@@H]2C1=C)OC3=O
InChIInChI=1S/C29H28O5/c1-16-8-9-24-20(10-16)6-5-7-21(24)15-27(30)34-25-12-17(2)11-23-13-22(29(31)33-23)14-26-28(25)18(3)19(4)32-26/h5-10,12-13,23,25-26,28H,3-4,11,14-15H2,1-2H3/b17-12-/t23-,25-,26?,28+/m1/s1
InChIKeySRQBEOYSYLMGNE-GHKSDMNQSA-N
XLogP5.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-(6-methylnaphthalen-1-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-(6-methylnaphthalen-1-yl)acetate?
The IUPAC name of [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-(6-methylnaphthalen-1-yl)acetate (CID 129289550) is [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-(6-methylnaphthalen-1-yl)acetate.
What is the SMILES notation for [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-(6-methylnaphthalen-1-yl)acetate?
The canonical SMILES for [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-(6-methylnaphthalen-1-yl)acetate is C=C1OC2CC3=C[C@@H](C/C(C)=C\[C@@H](OC(=O)Cc4cccc5cc(C)ccc45)[C@@H]2C1=C)OC3=O.
What is the InChIKey of [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-(6-methylnaphthalen-1-yl)acetate?
The InChIKey is SRQBEOYSYLMGNE-GHKSDMNQSA-N. The full InChI is InChI=1S/C29H28O5/c1-16-8-9-24-20(10-16)6-5-7-21(24)15-27(30)34-25-12-17(2)11-23-13-22(29(31)33-23)14-26-28(25)18(3)19(4)32-26/h5-10,12-13,23,25-26,28H,3-4,11,14-15H2,1-2H3/b17-12-/t23-,25-,26?,28+/m1/s1.
What are the key properties of [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-(6-methylnaphthalen-1-yl)acetate?
[(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-(6-methylnaphthalen-1-yl)acetate has a molecular weight of 456.54 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9E,12R)-10-methyl-5,6-dimethylidene-14-oxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 2-(6-methylnaphthalen-1-yl)acetate is sourced from PubChem (CID 129289550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).