(4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-1,4,5,6,7,7a-hexahydroinden-2-one

C15H25IO2Si — CID 12013199

IUPAC(4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@H]2CC(=O)C(I)=C21
InChIInChI=1S/C15H25IO2Si/c1-15(2,3)19(4,5)18-12-8-6-7-10-9-11(17)14(16)13(10)12/h10,12H,6-9H2,1-5H3/t10-,12+/m0/s1
InChIKeyQLBQLTDLRKYHPI-CMPLNLGQSA-N
MW392.35 g/mol
LogP4.84
Rot. Bonds2

About (4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-1,4,5,6,7,7a-hexahydroinden-2-one

(4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-1,4,5,6,7,7a-hexahydroinden-2-one (PubChem CID 12013199) has the molecular formula C15H25IO2Si and a molecular weight of 392.35 g/mol. Its IUPAC name is (4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-1,4,5,6,7,7a-hexahydroinden-2-one.

Molecular Properties

Compound Name(4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-1,4,5,6,7,7a-hexahydroinden-2-one
PubChem CID12013199
Molecular FormulaC15H25IO2Si
Molecular Weight392.35 g/mol
Exact Mass392.07
IUPAC Name(4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@H]2CC(=O)C(I)=C21
InChIInChI=1S/C15H25IO2Si/c1-15(2,3)19(4,5)18-12-8-6-7-10-9-11(17)14(16)13(10)12/h10,12H,6-9H2,1-5H3/t10-,12+/m0/s1
InChIKeyQLBQLTDLRKYHPI-CMPLNLGQSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 54.84
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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Related Compounds

(4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-trimethylgermyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 12013197
2-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 14396580
tert-butyl-[(1S,3Z)-3-(iodomethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane
CID 134887343
5-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-one
CID 13057933
(4R,5R,6aR)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-trimethylgermyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 11191226
(3E,6S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione
CID 134831896
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-1-one
CID 101128093
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-methylcyclopent-2-en-1-one
CID 67642304
(3-bromo-2-iodocyclopent-2-en-1-yl)oxy-tert-butyl-dimethylsilane
CID 11697037
9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione
CID 10570034
(4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3-trimethylgermyl-1,4,6,6a-tetrahydropentalen-2-one
CID 12013189
3-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-4-cyclopentylfuran-2,5-dione
CID 90184945

Frequently Asked Questions

What is the IUPAC name of (4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-1,4,5,6,7,7a-hexahydroinden-2-one?
The IUPAC name of (4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-1,4,5,6,7,7a-hexahydroinden-2-one (CID 12013199) is (4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-1,4,5,6,7,7a-hexahydroinden-2-one.
What is the SMILES notation for (4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-1,4,5,6,7,7a-hexahydroinden-2-one?
The canonical SMILES for (4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-1,4,5,6,7,7a-hexahydroinden-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@H]2CC(=O)C(I)=C21.
What is the InChIKey of (4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-1,4,5,6,7,7a-hexahydroinden-2-one?
The InChIKey is QLBQLTDLRKYHPI-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H25IO2Si/c1-15(2,3)19(4,5)18-12-8-6-7-10-9-11(17)14(16)13(10)12/h10,12H,6-9H2,1-5H3/t10-,12+/m0/s1.
What are the key properties of (4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-1,4,5,6,7,7a-hexahydroinden-2-one?
(4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-1,4,5,6,7,7a-hexahydroinden-2-one has a molecular weight of 392.35 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodo-1,4,5,6,7,7a-hexahydroinden-2-one is sourced from PubChem (CID 12013199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).