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

C19H36O2Si — CID 23257763

IUPAC(3aR,6aR)-6a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3a-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one
SMILESCC1C(=O)C[C@@]2(C)CCC[C@@]12CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O2Si/c1-15-16(20)14-18(5)10-8-11-19(15,18)12-9-13-21-22(6,7)17(2,3)4/h15H,8-14H2,1-7H3/t15?,18-,19-/m1/s1
InChIKeyITOBDCBVBXVOBK-JCNKGUCWSA-N
MW324.58 g/mol
LogP5.57
Rot. Bonds5

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

(3aR,6aR)-6a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3a-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one (PubChem CID 23257763) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is (3aR,6aR)-6a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3a-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aR,6aR)-6a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3a-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one
PubChem CID23257763
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Name(3aR,6aR)-6a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3a-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one
SMILESCC1C(=O)C[C@@]2(C)CCC[C@@]12CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O2Si/c1-15-16(20)14-18(5)10-8-11-19(15,18)12-9-13-21-22(6,7)17(2,3)4/h15H,8-14H2,1-7H3/t15?,18-,19-/m1/s1
InChIKeyITOBDCBVBXVOBK-JCNKGUCWSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-6a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3a-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (3aR,6aR)-6a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3a-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one (CID 23257763) is (3aR,6aR)-6a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3a-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aR,6aR)-6a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3a-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (3aR,6aR)-6a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3a-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one is CC1C(=O)C[C@@]2(C)CCC[C@@]12CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aR,6aR)-6a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3a-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one?
The InChIKey is ITOBDCBVBXVOBK-JCNKGUCWSA-N. The full InChI is InChI=1S/C19H36O2Si/c1-15-16(20)14-18(5)10-8-11-19(15,18)12-9-13-21-22(6,7)17(2,3)4/h15H,8-14H2,1-7H3/t15?,18-,19-/m1/s1.
What are the key properties of (3aR,6aR)-6a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3a-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one?
(3aR,6aR)-6a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3a-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one has a molecular weight of 324.58 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-6a-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3a-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 23257763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).