[(7R,10E)-2,6,6,10-tetramethyl-13-(7-methyl-5,8-dioxonaphthalen-2-yl)trideca-2,10-dien-7-yl] acetate

C30H40O4 — CID 5326349

IUPAC[(7R,10E)-2,6,6,10-tetramethyl-13-(7-methyl-5,8-dioxonaphthalen-2-yl)trideca-2,10-dien-7-yl] acetate
SMILESCC(=O)O[C@H](CC/C(C)=C/CCc1ccc2c(c1)C(=O)C(C)=CC2=O)C(C)(C)CCC=C(C)C
InChIInChI=1S/C30H40O4/c1-20(2)10-9-17-30(6,7)28(34-23(5)31)16-13-21(3)11-8-12-24-14-15-25-26(19-24)29(33)22(4)18-27(25)32/h10-11,14-15,18-19,28H,8-9,12-13,16-17H2,1-7H3/b21-11+/t28-/m1/s1
InChIKeyVOTOIZWGMZJUQH-JONZVSSYSA-N
MW464.65 g/mol
LogP7.38
Rot. Bonds11

About [(7R,10E)-2,6,6,10-tetramethyl-13-(7-methyl-5,8-dioxonaphthalen-2-yl)trideca-2,10-dien-7-yl] acetate

[(7R,10E)-2,6,6,10-tetramethyl-13-(7-methyl-5,8-dioxonaphthalen-2-yl)trideca-2,10-dien-7-yl] acetate (PubChem CID 5326349) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is [(7R,10E)-2,6,6,10-tetramethyl-13-(7-methyl-5,8-dioxonaphthalen-2-yl)trideca-2,10-dien-7-yl] acetate.

Molecular Properties

Compound Name[(7R,10E)-2,6,6,10-tetramethyl-13-(7-methyl-5,8-dioxonaphthalen-2-yl)trideca-2,10-dien-7-yl] acetate
PubChem CID5326349
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Name[(7R,10E)-2,6,6,10-tetramethyl-13-(7-methyl-5,8-dioxonaphthalen-2-yl)trideca-2,10-dien-7-yl] acetate
SMILESCC(=O)O[C@H](CC/C(C)=C/CCc1ccc2c(c1)C(=O)C(C)=CC2=O)C(C)(C)CCC=C(C)C
InChIInChI=1S/C30H40O4/c1-20(2)10-9-17-30(6,7)28(34-23(5)31)16-13-21(3)11-8-12-24-14-15-25-26(19-24)29(33)22(4)18-27(25)32/h10-11,14-15,18-19,28H,8-9,12-13,16-17H2,1-7H3/b21-11+/t28-/m1/s1
InChIKeyVOTOIZWGMZJUQH-JONZVSSYSA-N
XLogP7.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7R,10E)-2,6,6,10-tetramethyl-13-(7-methyl-5,8-dioxonaphthalen-2-yl)trideca-2,10-dien-7-yl] acetate?
The IUPAC name of [(7R,10E)-2,6,6,10-tetramethyl-13-(7-methyl-5,8-dioxonaphthalen-2-yl)trideca-2,10-dien-7-yl] acetate (CID 5326349) is [(7R,10E)-2,6,6,10-tetramethyl-13-(7-methyl-5,8-dioxonaphthalen-2-yl)trideca-2,10-dien-7-yl] acetate.
What is the SMILES notation for [(7R,10E)-2,6,6,10-tetramethyl-13-(7-methyl-5,8-dioxonaphthalen-2-yl)trideca-2,10-dien-7-yl] acetate?
The canonical SMILES for [(7R,10E)-2,6,6,10-tetramethyl-13-(7-methyl-5,8-dioxonaphthalen-2-yl)trideca-2,10-dien-7-yl] acetate is CC(=O)O[C@H](CC/C(C)=C/CCc1ccc2c(c1)C(=O)C(C)=CC2=O)C(C)(C)CCC=C(C)C.
What is the InChIKey of [(7R,10E)-2,6,6,10-tetramethyl-13-(7-methyl-5,8-dioxonaphthalen-2-yl)trideca-2,10-dien-7-yl] acetate?
The InChIKey is VOTOIZWGMZJUQH-JONZVSSYSA-N. The full InChI is InChI=1S/C30H40O4/c1-20(2)10-9-17-30(6,7)28(34-23(5)31)16-13-21(3)11-8-12-24-14-15-25-26(19-24)29(33)22(4)18-27(25)32/h10-11,14-15,18-19,28H,8-9,12-13,16-17H2,1-7H3/b21-11+/t28-/m1/s1.
What are the key properties of [(7R,10E)-2,6,6,10-tetramethyl-13-(7-methyl-5,8-dioxonaphthalen-2-yl)trideca-2,10-dien-7-yl] acetate?
[(7R,10E)-2,6,6,10-tetramethyl-13-(7-methyl-5,8-dioxonaphthalen-2-yl)trideca-2,10-dien-7-yl] acetate has a molecular weight of 464.65 g/mol, XLogP of 7.38, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,10E)-2,6,6,10-tetramethyl-13-(7-methyl-5,8-dioxonaphthalen-2-yl)trideca-2,10-dien-7-yl] acetate is sourced from PubChem (CID 5326349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).