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

C25H46O7Si — CID 57168287

IUPAC6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enoic acid
SMILESCOCOC(C(C)=CCC1CC(O[Si](C)(C)C(C)(C)C)CC2(CCCCO2)O1)C(C)C(=O)O
InChIInChI=1S/C25H46O7Si/c1-18(22(29-17-28-6)19(2)23(26)27)11-12-20-15-21(32-33(7,8)24(3,4)5)16-25(31-20)13-9-10-14-30-25/h11,19-22H,9-10,12-17H2,1-8H3,(H,26,27)
InChIKeyJNQZXOCPKNJMQS-UHFFFAOYSA-N
MW486.72 g/mol
LogP5.50
Rot. Bonds10

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

6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enoic acid (PubChem CID 57168287) has the molecular formula C25H46O7Si and a molecular weight of 486.72 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-4-enoic acid.

Molecular Properties

Compound Name6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enoic acid
PubChem CID57168287
Molecular FormulaC25H46O7Si
Molecular Weight486.72 g/mol
Exact Mass486.30
IUPAC Name6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enoic acid
SMILESCOCOC(C(C)=CCC1CC(O[Si](C)(C)C(C)(C)C)CC2(CCCCO2)O1)C(C)C(=O)O
InChIInChI=1S/C25H46O7Si/c1-18(22(29-17-28-6)19(2)23(26)27)11-12-20-15-21(32-33(7,8)24(3,4)5)16-25(31-20)13-9-10-14-30-25/h11,19-22H,9-10,12-17H2,1-8H3,(H,26,27)
InChIKeyJNQZXOCPKNJMQS-UHFFFAOYSA-N
XLogP5.50
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.72
LogP ≤ 55.50
H-Bond Donors ≤ 51
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': 'isolated_alkene', '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-4-enoic acid?
The IUPAC name of 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enoic acid (CID 57168287) is 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enoic acid.
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-4-enoic acid?
The canonical SMILES for 6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enoic acid is COCOC(C(C)=CCC1CC(O[Si](C)(C)C(C)(C)C)CC2(CCCCO2)O1)C(C)C(=O)O.
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-4-enoic acid?
The InChIKey is JNQZXOCPKNJMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O7Si/c1-18(22(29-17-28-6)19(2)23(26)27)11-12-20-15-21(32-33(7,8)24(3,4)5)16-25(31-20)13-9-10-14-30-25/h11,19-22H,9-10,12-17H2,1-8H3,(H,26,27).
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-4-enoic acid?
6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enoic acid has a molecular weight of 486.72 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 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-4-enoic acid is sourced from PubChem (CID 57168287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).