[8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C30H50O5Si — CID 12923630

IUPAC[8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O[Si](C)(C)C(C)(C)C)CC(=O)O3)C21
InChIInChI=1S/C30H50O5Si/c1-10-20(3)29(32)34-26-16-19(2)15-22-12-11-21(4)25(28(22)26)14-13-23-17-24(18-27(31)33-23)35-36(8,9)30(5,6)7/h11-12,15,19-21,23-26,28H,10,13-14,16-18H2,1-9H3
InChIKeyYZUJIMXHROAZNZ-UHFFFAOYSA-N
MW518.81 g/mol
LogP7.22
Rot. Bonds8

About [8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 12923630) has the molecular formula C30H50O5Si and a molecular weight of 518.81 g/mol. Its IUPAC name is [8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID12923630
Molecular FormulaC30H50O5Si
Molecular Weight518.81 g/mol
Exact Mass518.34
IUPAC Name[8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O[Si](C)(C)C(C)(C)C)CC(=O)O3)C21
InChIInChI=1S/C30H50O5Si/c1-10-20(3)29(32)34-26-16-19(2)15-22-12-11-21(4)25(28(22)26)14-13-23-17-24(18-27(31)33-23)35-36(8,9)30(5,6)7/h11-12,15,19-21,23-26,28H,10,13-14,16-18H2,1-9H3
InChIKeyYZUJIMXHROAZNZ-UHFFFAOYSA-N
XLogP7.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.81
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 12923630) is [8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.
What is the SMILES notation for [8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O[Si](C)(C)C(C)(C)C)CC(=O)O3)C21.
What is the InChIKey of [8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is YZUJIMXHROAZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O5Si/c1-10-20(3)29(32)34-26-16-19(2)15-22-12-11-21(4)25(28(22)26)14-13-23-17-24(18-27(31)33-23)35-36(8,9)30(5,6)7/h11-12,15,19-21,23-26,28H,10,13-14,16-18H2,1-9H3.
What are the key properties of [8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 518.81 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 12923630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).