6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-1-en-1-one

C25H46O6Si — CID 88659537

IUPAC6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-1-en-1-one
SMILESCOCOC(C(C)=C=O)C(C)CCC1CC(O[Si](C)(C)C(C)(C)C)CC2(CCCCO2)O1
InChIInChI=1S/C25H46O6Si/c1-19(23(20(2)17-26)28-18-27-6)11-12-21-15-22(31-32(7,8)24(3,4)5)16-25(30-21)13-9-10-14-29-25/h19,21-23H,9-16,18H2,1-8H3
InChIKeyRGSHMAXHQADGIF-UHFFFAOYSA-N
MW470.72 g/mol
LogP5.64
Rot. Bonds10

About 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-1-en-1-one

6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-1-en-1-one (PubChem CID 88659537) has the molecular formula C25H46O6Si and a molecular weight of 470.72 g/mol. Its IUPAC name is 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-1-en-1-one.

Molecular Properties

Compound Name6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-1-en-1-one
PubChem CID88659537
Molecular FormulaC25H46O6Si
Molecular Weight470.72 g/mol
Exact Mass470.31
IUPAC Name6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-1-en-1-one
SMILESCOCOC(C(C)=C=O)C(C)CCC1CC(O[Si](C)(C)C(C)(C)C)CC2(CCCCO2)O1
InChIInChI=1S/C25H46O6Si/c1-19(23(20(2)17-26)28-18-27-6)11-12-21-15-22(31-32(7,8)24(3,4)5)16-25(30-21)13-9-10-14-29-25/h19,21-23H,9-16,18H2,1-8H3
InChIKeyRGSHMAXHQADGIF-UHFFFAOYSA-N
XLogP5.64
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-1-en-1-one?
The IUPAC name of 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-1-en-1-one (CID 88659537) is 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-1-en-1-one.
What is the SMILES notation for 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-1-en-1-one?
The canonical SMILES for 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-1-en-1-one is COCOC(C(C)=C=O)C(C)CCC1CC(O[Si](C)(C)C(C)(C)C)CC2(CCCCO2)O1.
What is the InChIKey of 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-1-en-1-one?
The InChIKey is RGSHMAXHQADGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O6Si/c1-19(23(20(2)17-26)28-18-27-6)11-12-21-15-22(31-32(7,8)24(3,4)5)16-25(30-21)13-9-10-14-29-25/h19,21-23H,9-16,18H2,1-8H3.
What are the key properties of 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-1-en-1-one?
6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-1-en-1-one has a molecular weight of 470.72 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-1-en-1-one is sourced from PubChem (CID 88659537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).