5-[(2R,4R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3-methyl-3-phenylselanyloxolan-2-one

C16H18O5Se — CID 11291619

IUPAC5-[(2R,4R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3-methyl-3-phenylselanyloxolan-2-one
SMILESCO[C@@H]1O[C@H](C2CC(C)([Se]c3ccccc3)C(=O)O2)C2OC21
InChIInChI=1S/C16H18O5Se/c1-16(22-9-6-4-3-5-7-9)8-10(19-15(16)17)11-12-13(20-12)14(18-2)21-11/h3-7,10-14H,8H2,1-2H3/t10?,11-,12?,13?,14-,16?/m1/s1
InChIKeySXQSOYVUMVCXKF-BPPHXFHISA-N
MW369.28 g/mol
LogP0.65
Rot. Bonds4

About 5-[(2R,4R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3-methyl-3-phenylselanyloxolan-2-one

5-[(2R,4R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3-methyl-3-phenylselanyloxolan-2-one (PubChem CID 11291619) has the molecular formula C16H18O5Se and a molecular weight of 369.28 g/mol. Its IUPAC name is 5-[(2R,4R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3-methyl-3-phenylselanyloxolan-2-one.

Molecular Properties

Compound Name5-[(2R,4R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3-methyl-3-phenylselanyloxolan-2-one
PubChem CID11291619
Molecular FormulaC16H18O5Se
Molecular Weight369.28 g/mol
Exact Mass370.03
IUPAC Name5-[(2R,4R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3-methyl-3-phenylselanyloxolan-2-one
SMILESCO[C@@H]1O[C@H](C2CC(C)([Se]c3ccccc3)C(=O)O2)C2OC21
InChIInChI=1S/C16H18O5Se/c1-16(22-9-6-4-3-5-7-9)8-10(19-15(16)17)11-12-13(20-12)14(18-2)21-11/h3-7,10-14H,8H2,1-2H3/t10?,11-,12?,13?,14-,16?/m1/s1
InChIKeySXQSOYVUMVCXKF-BPPHXFHISA-N
XLogP0.65
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(2R,4R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3-methyl-3-phenylselanyloxolan-2-one with MolForge

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Related Compounds

(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 11076308
(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
(1S,2S,4S,5S,6R)-6-phenyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol
CID 23256744
(1S,3aS,8R,8aR,9aS)-8-hydroxy-1,5,8-trimethyl-1-phenylselanyl-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
CID 10597410
(1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
CID 102519122
(14S)-9-methoxy-4,14-diphenyl-3,5,8,11,15-pentaoxatricyclo[8.5.0.02,7]pentadecan-12-one
CID 135022537
(1S,2S,4R,7R,9S,10R,12R,13R)-9,12,13-trimethoxy-12,13-dimethyl-4-phenyl-3,5,8,11,14-pentaoxatricyclo[8.4.0.02,7]tetradecane
CID 132917532
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173450
[(2S,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(2S,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]oxan-3-yl] benzoate
CID 122173471
(1R,20R,22S,23S,24S,26R,30R)-24-methoxy-8,13,21,25,28,29,31-heptaoxahexacyclo[20.6.2.120,23.02,7.014,19.026,30]hentriaconta-2,4,6,14,16,18-hexaene
CID 101186889
(1R,20R,22S,23S,24S,26R,30R)-24-methoxy-8,13,21,25,28,29,31-heptaoxahexacyclo[20.6.2.120,23.02,7.014,19.026,30]hentriaconta-2,4,6,14,16,18-hexaene
CID 139183998

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3-methyl-3-phenylselanyloxolan-2-one?
The IUPAC name of 5-[(2R,4R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3-methyl-3-phenylselanyloxolan-2-one (CID 11291619) is 5-[(2R,4R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3-methyl-3-phenylselanyloxolan-2-one.
What is the SMILES notation for 5-[(2R,4R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3-methyl-3-phenylselanyloxolan-2-one?
The canonical SMILES for 5-[(2R,4R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3-methyl-3-phenylselanyloxolan-2-one is CO[C@@H]1O[C@H](C2CC(C)([Se]c3ccccc3)C(=O)O2)C2OC21.
What is the InChIKey of 5-[(2R,4R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3-methyl-3-phenylselanyloxolan-2-one?
The InChIKey is SXQSOYVUMVCXKF-BPPHXFHISA-N. The full InChI is InChI=1S/C16H18O5Se/c1-16(22-9-6-4-3-5-7-9)8-10(19-15(16)17)11-12-13(20-12)14(18-2)21-11/h3-7,10-14H,8H2,1-2H3/t10?,11-,12?,13?,14-,16?/m1/s1.
What are the key properties of 5-[(2R,4R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3-methyl-3-phenylselanyloxolan-2-one?
5-[(2R,4R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3-methyl-3-phenylselanyloxolan-2-one has a molecular weight of 369.28 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3-methyl-3-phenylselanyloxolan-2-one is sourced from PubChem (CID 11291619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).