(6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethyl-1,4,5,6a-tetrahydropentalen-2-one

C17H30O2Si — CID 11716302

IUPAC(6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethyl-1,4,5,6a-tetrahydropentalen-2-one
SMILESCC1=C2CC[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H]2CC1=O
InChIInChI=1S/C17H30O2Si/c1-12-13-8-9-17(5,14(13)10-15(12)18)11-19-20(6,7)16(2,3)4/h14H,8-11H2,1-7H3/t14-,17-/m1/s1
InChIKeyOXZPWIVPQDJAPU-RHSMWYFYSA-N
MW294.51 g/mol
LogP4.71
Rot. Bonds3

About (6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethyl-1,4,5,6a-tetrahydropentalen-2-one

(6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethyl-1,4,5,6a-tetrahydropentalen-2-one (PubChem CID 11716302) has the molecular formula C17H30O2Si and a molecular weight of 294.51 g/mol. Its IUPAC name is (6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethyl-1,4,5,6a-tetrahydropentalen-2-one.

Molecular Properties

Compound Name(6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethyl-1,4,5,6a-tetrahydropentalen-2-one
PubChem CID11716302
Molecular FormulaC17H30O2Si
Molecular Weight294.51 g/mol
Exact Mass294.20
IUPAC Name(6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethyl-1,4,5,6a-tetrahydropentalen-2-one
SMILESCC1=C2CC[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H]2CC1=O
InChIInChI=1S/C17H30O2Si/c1-12-13-8-9-17(5,14(13)10-15(12)18)11-19-20(6,7)16(2,3)4/h14H,8-11H2,1-7H3/t14-,17-/m1/s1
InChIKeyOXZPWIVPQDJAPU-RHSMWYFYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.71
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 (6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethyl-1,4,5,6a-tetrahydropentalen-2-one?
The IUPAC name of (6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethyl-1,4,5,6a-tetrahydropentalen-2-one (CID 11716302) is (6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethyl-1,4,5,6a-tetrahydropentalen-2-one.
What is the SMILES notation for (6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethyl-1,4,5,6a-tetrahydropentalen-2-one?
The canonical SMILES for (6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethyl-1,4,5,6a-tetrahydropentalen-2-one is CC1=C2CC[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H]2CC1=O.
What is the InChIKey of (6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethyl-1,4,5,6a-tetrahydropentalen-2-one?
The InChIKey is OXZPWIVPQDJAPU-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H30O2Si/c1-12-13-8-9-17(5,14(13)10-15(12)18)11-19-20(6,7)16(2,3)4/h14H,8-11H2,1-7H3/t14-,17-/m1/s1.
What are the key properties of (6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethyl-1,4,5,6a-tetrahydropentalen-2-one?
(6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethyl-1,4,5,6a-tetrahydropentalen-2-one has a molecular weight of 294.51 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dimethyl-1,4,5,6a-tetrahydropentalen-2-one is sourced from PubChem (CID 11716302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).