2-[6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]hex-2-enyl]-4-hydroxycyclopent-2-en-1-one

C21H36O5Si — CID 57001535

IUPAC2-[6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]hex-2-enyl]-4-hydroxycyclopent-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)OCC1(CCCC=CCC2=CC(O)CC2=O)OCCO1
InChIInChI=1S/C21H36O5Si/c1-20(2,3)27(4,5)26-16-21(24-12-13-25-21)11-9-7-6-8-10-17-14-18(22)15-19(17)23/h6,8,14,18,22H,7,9-13,15-16H2,1-5H3
InChIKeyXQHWAKGNMMMUJP-UHFFFAOYSA-N
MW396.60 g/mol
LogP4.13
Rot. Bonds9

About 2-[6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]hex-2-enyl]-4-hydroxycyclopent-2-en-1-one

2-[6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]hex-2-enyl]-4-hydroxycyclopent-2-en-1-one (PubChem CID 57001535) has the molecular formula C21H36O5Si and a molecular weight of 396.60 g/mol. Its IUPAC name is 2-[6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]hex-2-enyl]-4-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]hex-2-enyl]-4-hydroxycyclopent-2-en-1-one
PubChem CID57001535
Molecular FormulaC21H36O5Si
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Name2-[6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]hex-2-enyl]-4-hydroxycyclopent-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)OCC1(CCCC=CCC2=CC(O)CC2=O)OCCO1
InChIInChI=1S/C21H36O5Si/c1-20(2,3)27(4,5)26-16-21(24-12-13-25-21)11-9-7-6-8-10-17-14-18(22)15-19(17)23/h6,8,14,18,22H,7,9-13,15-16H2,1-5H3
InChIKeyXQHWAKGNMMMUJP-UHFFFAOYSA-N
XLogP4.13
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]hex-2-enyl]-4-hydroxycyclopent-2-en-1-one?
The IUPAC name of 2-[6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]hex-2-enyl]-4-hydroxycyclopent-2-en-1-one (CID 57001535) is 2-[6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]hex-2-enyl]-4-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 2-[6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]hex-2-enyl]-4-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 2-[6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]hex-2-enyl]-4-hydroxycyclopent-2-en-1-one is CC(C)(C)[Si](C)(C)OCC1(CCCC=CCC2=CC(O)CC2=O)OCCO1.
What is the InChIKey of 2-[6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]hex-2-enyl]-4-hydroxycyclopent-2-en-1-one?
The InChIKey is XQHWAKGNMMMUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5Si/c1-20(2,3)27(4,5)26-16-21(24-12-13-25-21)11-9-7-6-8-10-17-14-18(22)15-19(17)23/h6,8,14,18,22H,7,9-13,15-16H2,1-5H3.
What are the key properties of 2-[6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]hex-2-enyl]-4-hydroxycyclopent-2-en-1-one?
2-[6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]hex-2-enyl]-4-hydroxycyclopent-2-en-1-one has a molecular weight of 396.60 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]hex-2-enyl]-4-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 57001535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).