3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one

C13H22O2Si — CID 156625581

IUPAC3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one
SMILESCC(C)[Si]1(C(C)C)CC2CC(=O)C=C2CO1
InChIInChI=1S/C13H22O2Si/c1-9(2)16(10(3)4)8-12-6-13(14)5-11(12)7-15-16/h5,9-10,12H,6-8H2,1-4H3
InChIKeyMHPLKEREIIYDRC-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.30
Rot. Bonds2

About 3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one

3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one (PubChem CID 156625581) has the molecular formula C13H22O2Si and a molecular weight of 238.40 g/mol. Its IUPAC name is 3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one.

Molecular Properties

Compound Name3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one
PubChem CID156625581
Molecular FormulaC13H22O2Si
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one
SMILESCC(C)[Si]1(C(C)C)CC2CC(=O)C=C2CO1
InChIInChI=1S/C13H22O2Si/c1-9(2)16(10(3)4)8-12-6-13(14)5-11(12)7-15-16/h5,9-10,12H,6-8H2,1-4H3
InChIKeyMHPLKEREIIYDRC-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one?
The IUPAC name of 3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one (CID 156625581) is 3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one.
What is the SMILES notation for 3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one?
The canonical SMILES for 3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one is CC(C)[Si]1(C(C)C)CC2CC(=O)C=C2CO1.
What is the InChIKey of 3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one?
The InChIKey is MHPLKEREIIYDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2Si/c1-9(2)16(10(3)4)8-12-6-13(14)5-11(12)7-15-16/h5,9-10,12H,6-8H2,1-4H3.
What are the key properties of 3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one?
3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one has a molecular weight of 238.40 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one is sourced from PubChem (CID 156625581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).