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

C30H50O6Si — CID 68624015

IUPAC[8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)CC2=CC(=O)C(C)C(CCC3CC(O[Si](C)(C)C(C)(C)C)CC(=O)O3)C21
InChIInChI=1S/C30H50O6Si/c1-10-19(3)29(33)35-26-14-18(2)13-21-15-25(31)20(4)24(28(21)26)12-11-22-16-23(17-27(32)34-22)36-37(8,9)30(5,6)7/h15,18-20,22-24,26,28H,10-14,16-17H2,1-9H3
InChIKeyNIKPZIVSUBMLHE-UHFFFAOYSA-N
MW534.81 g/mol
LogP6.63
Rot. Bonds8

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

[8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2-methylbutanoate (PubChem CID 68624015) has the molecular formula C30H50O6Si and a molecular weight of 534.81 g/mol. Its IUPAC name is [8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2-methylbutanoate
PubChem CID68624015
Molecular FormulaC30H50O6Si
Molecular Weight534.81 g/mol
Exact Mass534.34
IUPAC Name[8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)CC2=CC(=O)C(C)C(CCC3CC(O[Si](C)(C)C(C)(C)C)CC(=O)O3)C21
InChIInChI=1S/C30H50O6Si/c1-10-19(3)29(33)35-26-14-18(2)13-21-15-25(31)20(4)24(28(21)26)12-11-22-16-23(17-27(32)34-22)36-37(8,9)30(5,6)7/h15,18-20,22-24,26,28H,10-14,16-17H2,1-9H3
InChIKeyNIKPZIVSUBMLHE-UHFFFAOYSA-N
XLogP6.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.81
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-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-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2-methylbutanoate (CID 68624015) is [8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-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-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC(C)CC2=CC(=O)C(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-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2-methylbutanoate?
The InChIKey is NIKPZIVSUBMLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O6Si/c1-10-19(3)29(33)35-26-14-18(2)13-21-15-25(31)20(4)24(28(21)26)12-11-22-16-23(17-27(32)34-22)36-37(8,9)30(5,6)7/h15,18-20,22-24,26,28H,10-14,16-17H2,1-9H3.
What are the key properties of [8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2-methylbutanoate?
[8-[2-[4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2-methylbutanoate has a molecular weight of 534.81 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 68624015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).