(3R)-4,4-dimethyl-3-[(2R,3S)-3-phenylselanyloxan-2-yl]oxyoxolan-2-one

C17H22O4Se — CID 12025665

IUPAC(3R)-4,4-dimethyl-3-[(2R,3S)-3-phenylselanyloxan-2-yl]oxyoxolan-2-one
SMILESCC1(C)COC(=O)[C@@H]1O[C@H]1OCCC[C@@H]1[Se]c1ccccc1
InChIInChI=1S/C17H22O4Se/c1-17(2)11-20-15(18)14(17)21-16-13(9-6-10-19-16)22-12-7-4-3-5-8-12/h3-5,7-8,13-14,16H,6,9-11H2,1-2H3/t13-,14-,16+/m0/s1
InChIKeyQEVUFUULNGNEKO-OFQRWUPVSA-N
MW369.32 g/mol
LogP1.91
Rot. Bonds4

About (3R)-4,4-dimethyl-3-[(2R,3S)-3-phenylselanyloxan-2-yl]oxyoxolan-2-one

(3R)-4,4-dimethyl-3-[(2R,3S)-3-phenylselanyloxan-2-yl]oxyoxolan-2-one (PubChem CID 12025665) has the molecular formula C17H22O4Se and a molecular weight of 369.32 g/mol. Its IUPAC name is (3R)-4,4-dimethyl-3-[(2R,3S)-3-phenylselanyloxan-2-yl]oxyoxolan-2-one.

Molecular Properties

Compound Name(3R)-4,4-dimethyl-3-[(2R,3S)-3-phenylselanyloxan-2-yl]oxyoxolan-2-one
PubChem CID12025665
Molecular FormulaC17H22O4Se
Molecular Weight369.32 g/mol
Exact Mass370.07
IUPAC Name(3R)-4,4-dimethyl-3-[(2R,3S)-3-phenylselanyloxan-2-yl]oxyoxolan-2-one
SMILESCC1(C)COC(=O)[C@@H]1O[C@H]1OCCC[C@@H]1[Se]c1ccccc1
InChIInChI=1S/C17H22O4Se/c1-17(2)11-20-15(18)14(17)21-16-13(9-6-10-19-16)22-12-7-4-3-5-8-12/h3-5,7-8,13-14,16H,6,9-11H2,1-2H3/t13-,14-,16+/m0/s1
InChIKeyQEVUFUULNGNEKO-OFQRWUPVSA-N
XLogP1.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-4,4-dimethyl-3-[(2R,3S)-3-phenylselanyloxan-2-yl]oxyoxolan-2-one with MolForge

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Related Compounds

(2R,3S)-2-phenyl-3-phenylselanyloxane
CID 101160318
(2S,3R)-2-(2-methoxyphenyl)-3-phenylselanyloxane
CID 134882559
(3aS,7S,7aR)-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 11369911
7-phenylselanyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 12654992
methyl (2S)-2-cyclohexyl-2-[(2R,3S)-3-phenylselanyloxolan-2-yl]oxyacetate
CID 12025659
[(1R,2R)-2-methoxycyclopentyl]selanylbenzene
CID 13444245
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-3-triphenylstannylprop-2-enoate
CID 10626115
2-phenylselanyloxane
CID 11118188
cis-(1S,2R)-2-phenylselanylcyclopentan-1-ol
CID 12779062
2-phenylselanylcyclohexan-1-ol
CID 12531121
trans-(1S,2S)-2-phenylselanylcyclopentan-1-ol
CID 71414227
(4,4-dimethyl-2-oxooxolan-3-yl) 2,3-dihydro-1-benzofuran-5-carboxylate
CID 102563693

Frequently Asked Questions

What is the IUPAC name of (3R)-4,4-dimethyl-3-[(2R,3S)-3-phenylselanyloxan-2-yl]oxyoxolan-2-one?
The IUPAC name of (3R)-4,4-dimethyl-3-[(2R,3S)-3-phenylselanyloxan-2-yl]oxyoxolan-2-one (CID 12025665) is (3R)-4,4-dimethyl-3-[(2R,3S)-3-phenylselanyloxan-2-yl]oxyoxolan-2-one.
What is the SMILES notation for (3R)-4,4-dimethyl-3-[(2R,3S)-3-phenylselanyloxan-2-yl]oxyoxolan-2-one?
The canonical SMILES for (3R)-4,4-dimethyl-3-[(2R,3S)-3-phenylselanyloxan-2-yl]oxyoxolan-2-one is CC1(C)COC(=O)[C@@H]1O[C@H]1OCCC[C@@H]1[Se]c1ccccc1.
What is the InChIKey of (3R)-4,4-dimethyl-3-[(2R,3S)-3-phenylselanyloxan-2-yl]oxyoxolan-2-one?
The InChIKey is QEVUFUULNGNEKO-OFQRWUPVSA-N. The full InChI is InChI=1S/C17H22O4Se/c1-17(2)11-20-15(18)14(17)21-16-13(9-6-10-19-16)22-12-7-4-3-5-8-12/h3-5,7-8,13-14,16H,6,9-11H2,1-2H3/t13-,14-,16+/m0/s1.
What are the key properties of (3R)-4,4-dimethyl-3-[(2R,3S)-3-phenylselanyloxan-2-yl]oxyoxolan-2-one?
(3R)-4,4-dimethyl-3-[(2R,3S)-3-phenylselanyloxan-2-yl]oxyoxolan-2-one has a molecular weight of 369.32 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4-dimethyl-3-[(2R,3S)-3-phenylselanyloxan-2-yl]oxyoxolan-2-one is sourced from PubChem (CID 12025665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).