(1S,4aR)-7-methyl-1-(2-methylpropyl)-3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one

C18H32O2Si — CID 156625575

IUPAC(1S,4aR)-7-methyl-1-(2-methylpropyl)-3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one
SMILESCC1=C2[C@@H](CC1=O)C[Si](C(C)C)(C(C)C)O[C@H]2CC(C)C
InChIInChI=1S/C18H32O2Si/c1-11(2)8-17-18-14(7)16(19)9-15(18)10-21(20-17,12(3)4)13(5)6/h11-13,15,17H,8-10H2,1-7H3/t15-,17-/m0/s1
InChIKeyYIADHIZYVHOFKD-RDJZCZTQSA-N
MW308.54 g/mol
LogP5.10
Rot. Bonds4

About (1S,4aR)-7-methyl-1-(2-methylpropyl)-3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one

(1S,4aR)-7-methyl-1-(2-methylpropyl)-3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one (PubChem CID 156625575) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is (1S,4aR)-7-methyl-1-(2-methylpropyl)-3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one.

Molecular Properties

Compound Name(1S,4aR)-7-methyl-1-(2-methylpropyl)-3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one
PubChem CID156625575
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name(1S,4aR)-7-methyl-1-(2-methylpropyl)-3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one
SMILESCC1=C2[C@@H](CC1=O)C[Si](C(C)C)(C(C)C)O[C@H]2CC(C)C
InChIInChI=1S/C18H32O2Si/c1-11(2)8-17-18-14(7)16(19)9-15(18)10-21(20-17,12(3)4)13(5)6/h11-13,15,17H,8-10H2,1-7H3/t15-,17-/m0/s1
InChIKeyYIADHIZYVHOFKD-RDJZCZTQSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.54
LogP ≤ 55.10
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 (1S,4aR)-7-methyl-1-(2-methylpropyl)-3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one?
The IUPAC name of (1S,4aR)-7-methyl-1-(2-methylpropyl)-3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one (CID 156625575) is (1S,4aR)-7-methyl-1-(2-methylpropyl)-3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one.
What is the SMILES notation for (1S,4aR)-7-methyl-1-(2-methylpropyl)-3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one?
The canonical SMILES for (1S,4aR)-7-methyl-1-(2-methylpropyl)-3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one is CC1=C2[C@@H](CC1=O)C[Si](C(C)C)(C(C)C)O[C@H]2CC(C)C.
What is the InChIKey of (1S,4aR)-7-methyl-1-(2-methylpropyl)-3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one?
The InChIKey is YIADHIZYVHOFKD-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-11(2)8-17-18-14(7)16(19)9-15(18)10-21(20-17,12(3)4)13(5)6/h11-13,15,17H,8-10H2,1-7H3/t15-,17-/m0/s1.
What are the key properties of (1S,4aR)-7-methyl-1-(2-methylpropyl)-3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one?
(1S,4aR)-7-methyl-1-(2-methylpropyl)-3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one has a molecular weight of 308.54 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR)-7-methyl-1-(2-methylpropyl)-3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one is sourced from PubChem (CID 156625575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).