5-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one

C20H37IO2Si2 — CID 135006988

IUPAC5-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OC1C2=C(I)C(=O)CC2CC1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H37IO2Si2/c1-19(2,3)24(7,8)15-12-13-11-14(22)17(21)16(13)18(15)23-25(9,10)20(4,5)6/h13,15,18H,11-12H2,1-10H3
InChIKeyCIHZXCQAMBIOIF-UHFFFAOYSA-N
MW492.59 g/mol
LogP6.94
Rot. Bonds3

About 5-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one

5-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 135006988) has the molecular formula C20H37IO2Si2 and a molecular weight of 492.59 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name5-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID135006988
Molecular FormulaC20H37IO2Si2
Molecular Weight492.59 g/mol
Exact Mass492.14
IUPAC Name5-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OC1C2=C(I)C(=O)CC2CC1[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H37IO2Si2/c1-19(2,3)24(7,8)15-12-13-11-14(22)17(21)16(13)18(15)23-25(9,10)20(4,5)6/h13,15,18H,11-12H2,1-10H3
InChIKeyCIHZXCQAMBIOIF-UHFFFAOYSA-N
XLogP6.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of 5-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 135006988) is 5-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one is CC(C)(C)[Si](C)(C)OC1C2=C(I)C(=O)CC2CC1[Si](C)(C)C(C)(C)C.
What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is CIHZXCQAMBIOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37IO2Si2/c1-19(2,3)24(7,8)15-12-13-11-14(22)17(21)16(13)18(15)23-25(9,10)20(4,5)6/h13,15,18H,11-12H2,1-10H3.
What are the key properties of 5-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
5-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 492.59 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(dimethyl)silyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 135006988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).