4-[4-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethoxynaphthalen-2-yl]hepta-1,6-dien-4-ol

C25H36O4Si — CID 11729646

IUPAC4-[4-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethoxynaphthalen-2-yl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)c1cc(O[Si](C)(C)C(C)(C)C)c2c(OC)ccc(OC)c2c1
InChIInChI=1S/C25H36O4Si/c1-10-14-25(26,15-11-2)18-16-19-20(27-6)12-13-21(28-7)23(19)22(17-18)29-30(8,9)24(3,4)5/h10-13,16-17,26H,1-2,14-15H2,3-9H3
InChIKeyNWSZNUAYSFJKQR-UHFFFAOYSA-N
MW428.65 g/mol
LogP6.58
Rot. Bonds9

About 4-[4-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethoxynaphthalen-2-yl]hepta-1,6-dien-4-ol

4-[4-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethoxynaphthalen-2-yl]hepta-1,6-dien-4-ol (PubChem CID 11729646) has the molecular formula C25H36O4Si and a molecular weight of 428.65 g/mol. Its IUPAC name is 4-[4-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethoxynaphthalen-2-yl]hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-[4-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethoxynaphthalen-2-yl]hepta-1,6-dien-4-ol
PubChem CID11729646
Molecular FormulaC25H36O4Si
Molecular Weight428.65 g/mol
Exact Mass428.24
IUPAC Name4-[4-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethoxynaphthalen-2-yl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)c1cc(O[Si](C)(C)C(C)(C)C)c2c(OC)ccc(OC)c2c1
InChIInChI=1S/C25H36O4Si/c1-10-14-25(26,15-11-2)18-16-19-20(27-6)12-13-21(28-7)23(19)22(17-18)29-30(8,9)24(3,4)5/h10-13,16-17,26H,1-2,14-15H2,3-9H3
InChIKeyNWSZNUAYSFJKQR-UHFFFAOYSA-N
XLogP6.58
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethoxynaphthalen-2-yl]hepta-1,6-dien-4-ol?
The IUPAC name of 4-[4-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethoxynaphthalen-2-yl]hepta-1,6-dien-4-ol (CID 11729646) is 4-[4-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethoxynaphthalen-2-yl]hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-[4-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethoxynaphthalen-2-yl]hepta-1,6-dien-4-ol?
The canonical SMILES for 4-[4-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethoxynaphthalen-2-yl]hepta-1,6-dien-4-ol is C=CCC(O)(CC=C)c1cc(O[Si](C)(C)C(C)(C)C)c2c(OC)ccc(OC)c2c1.
What is the InChIKey of 4-[4-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethoxynaphthalen-2-yl]hepta-1,6-dien-4-ol?
The InChIKey is NWSZNUAYSFJKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4Si/c1-10-14-25(26,15-11-2)18-16-19-20(27-6)12-13-21(28-7)23(19)22(17-18)29-30(8,9)24(3,4)5/h10-13,16-17,26H,1-2,14-15H2,3-9H3.
What are the key properties of 4-[4-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethoxynaphthalen-2-yl]hepta-1,6-dien-4-ol?
4-[4-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethoxynaphthalen-2-yl]hepta-1,6-dien-4-ol has a molecular weight of 428.65 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethoxynaphthalen-2-yl]hepta-1,6-dien-4-ol is sourced from PubChem (CID 11729646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).