(2R,6R,7R,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-iodo-7-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C15H27ClINO3Si — CID 50936836

IUPAC(2R,6R,7R,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-iodo-7-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCO[C@H]1[C@@H](I)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)[C@@H]1Cl
InChIInChI=1S/C15H27ClINO3Si/c1-15(2,3)22(5,6)21-9-7-10-12(17)13(20-4)11(16)14(19)18(10)8-9/h9-13H,7-8H2,1-6H3/t9-,10+,11-,12+,13-/m1/s1
InChIKeySDFPFECXNNTCRE-RXGFPQBGSA-N
MW459.83 g/mol
LogP3.42
Rot. Bonds3

About (2R,6R,7R,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-iodo-7-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(2R,6R,7R,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-iodo-7-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 50936836) has the molecular formula C15H27ClINO3Si and a molecular weight of 459.83 g/mol. Its IUPAC name is (2R,6R,7R,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-iodo-7-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(2R,6R,7R,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-iodo-7-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID50936836
Molecular FormulaC15H27ClINO3Si
Molecular Weight459.83 g/mol
Exact Mass459.05
IUPAC Name(2R,6R,7R,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-iodo-7-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCO[C@H]1[C@@H](I)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)[C@@H]1Cl
InChIInChI=1S/C15H27ClINO3Si/c1-15(2,3)22(5,6)21-9-7-10-12(17)13(20-4)11(16)14(19)18(10)8-9/h9-13H,7-8H2,1-6H3/t9-,10+,11-,12+,13-/m1/s1
InChIKeySDFPFECXNNTCRE-RXGFPQBGSA-N
XLogP3.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.83
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,6R,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11015967
(2R,6R,8S,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 101022368
(3S,9S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,5,8-trione
CID 10337229
(1R,6R,8S)-1-(bromomethyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydro-1H-pyrrolizine-2,3-dione
CID 151439336
(2R,6S,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenyl-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10577331
(2R,6R,8R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-phenylmethoxy-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10720985
(6aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 58658829
tert-butyl-[[(4S,6R)-13-tert-butyl-12-chloro-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-4-yl]oxy]-dimethylsilane
CID 170549459
(1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one
CID 11315782
tert-butyl-dimethyl-[[(5R)-6-oxabicyclo[3.1.0]hexan-3-yl]oxy]silane
CID 89397580
(6R,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2-phenyl-5,6,7,8-tetrahydropyrrolizin-3-one
CID 69123371
(1S,4R,5S,6R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-azabicyclo[2.2.1]heptan-3-one
CID 101036633

Frequently Asked Questions

What is the IUPAC name of (2R,6R,7R,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-iodo-7-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (2R,6R,7R,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-iodo-7-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 50936836) is (2R,6R,7R,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-iodo-7-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (2R,6R,7R,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-iodo-7-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (2R,6R,7R,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-iodo-7-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CO[C@H]1[C@@H](I)[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)[C@@H]1Cl.
What is the InChIKey of (2R,6R,7R,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-iodo-7-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is SDFPFECXNNTCRE-RXGFPQBGSA-N. The full InChI is InChI=1S/C15H27ClINO3Si/c1-15(2,3)22(5,6)21-9-7-10-12(17)13(20-4)11(16)14(19)18(10)8-9/h9-13H,7-8H2,1-6H3/t9-,10+,11-,12+,13-/m1/s1.
What are the key properties of (2R,6R,7R,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-iodo-7-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(2R,6R,7R,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-iodo-7-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 459.83 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7R,8S,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-6-chloro-8-iodo-7-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 50936836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).