(4R,5R)-4-methoxy-3-[(1S,2R,4R)-2-(2-methoxyethoxy)-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylselanyl-1,3-oxazolidin-2-one

C23H31NO6Se — CID 10907174

IUPAC(4R,5R)-4-methoxy-3-[(1S,2R,4R)-2-(2-methoxyethoxy)-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylselanyl-1,3-oxazolidin-2-one
SMILESCOCCO[C@@H]1C[C@H]2CC[C@]1(C(=O)N1C(=O)O[C@H]([Se]c3ccccc3)[C@H]1OC)C2(C)C
InChIInChI=1S/C23H31NO6Se/c1-22(2)15-10-11-23(22,17(14-15)29-13-12-27-3)20(25)24-18(28-4)19(30-21(24)26)31-16-8-6-5-7-9-16/h5-9,15,17-19H,10-14H2,1-4H3/t15-,17-,18-,19-,23+/m1/s1
InChIKeyTYMIWKHGAVREQG-UFVRFAJXSA-N
MW496.46 g/mol
LogP2.15
Rot. Bonds8

About (4R,5R)-4-methoxy-3-[(1S,2R,4R)-2-(2-methoxyethoxy)-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylselanyl-1,3-oxazolidin-2-one

(4R,5R)-4-methoxy-3-[(1S,2R,4R)-2-(2-methoxyethoxy)-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylselanyl-1,3-oxazolidin-2-one (PubChem CID 10907174) has the molecular formula C23H31NO6Se and a molecular weight of 496.46 g/mol. Its IUPAC name is (4R,5R)-4-methoxy-3-[(1S,2R,4R)-2-(2-methoxyethoxy)-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylselanyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-4-methoxy-3-[(1S,2R,4R)-2-(2-methoxyethoxy)-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylselanyl-1,3-oxazolidin-2-one
PubChem CID10907174
Molecular FormulaC23H31NO6Se
Molecular Weight496.46 g/mol
Exact Mass497.13
IUPAC Name(4R,5R)-4-methoxy-3-[(1S,2R,4R)-2-(2-methoxyethoxy)-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylselanyl-1,3-oxazolidin-2-one
SMILESCOCCO[C@@H]1C[C@H]2CC[C@]1(C(=O)N1C(=O)O[C@H]([Se]c3ccccc3)[C@H]1OC)C2(C)C
InChIInChI=1S/C23H31NO6Se/c1-22(2)15-10-11-23(22,17(14-15)29-13-12-27-3)20(25)24-18(28-4)19(30-21(24)26)31-16-8-6-5-7-9-16/h5-9,15,17-19H,10-14H2,1-4H3/t15-,17-,18-,19-,23+/m1/s1
InChIKeyTYMIWKHGAVREQG-UFVRFAJXSA-N
XLogP2.15
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,5R)-4-methoxy-3-[(1S,2R,4R)-2-(2-methoxyethoxy)-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylselanyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-methoxy-3-[(1S,2R,4R)-2-(2-methoxyethoxy)-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylselanyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5R)-4-methoxy-3-[(1S,2R,4R)-2-(2-methoxyethoxy)-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylselanyl-1,3-oxazolidin-2-one (CID 10907174) is (4R,5R)-4-methoxy-3-[(1S,2R,4R)-2-(2-methoxyethoxy)-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylselanyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5R)-4-methoxy-3-[(1S,2R,4R)-2-(2-methoxyethoxy)-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylselanyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5R)-4-methoxy-3-[(1S,2R,4R)-2-(2-methoxyethoxy)-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylselanyl-1,3-oxazolidin-2-one is COCCO[C@@H]1C[C@H]2CC[C@]1(C(=O)N1C(=O)O[C@H]([Se]c3ccccc3)[C@H]1OC)C2(C)C.
What is the InChIKey of (4R,5R)-4-methoxy-3-[(1S,2R,4R)-2-(2-methoxyethoxy)-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylselanyl-1,3-oxazolidin-2-one?
The InChIKey is TYMIWKHGAVREQG-UFVRFAJXSA-N. The full InChI is InChI=1S/C23H31NO6Se/c1-22(2)15-10-11-23(22,17(14-15)29-13-12-27-3)20(25)24-18(28-4)19(30-21(24)26)31-16-8-6-5-7-9-16/h5-9,15,17-19H,10-14H2,1-4H3/t15-,17-,18-,19-,23+/m1/s1.
What are the key properties of (4R,5R)-4-methoxy-3-[(1S,2R,4R)-2-(2-methoxyethoxy)-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylselanyl-1,3-oxazolidin-2-one?
(4R,5R)-4-methoxy-3-[(1S,2R,4R)-2-(2-methoxyethoxy)-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylselanyl-1,3-oxazolidin-2-one has a molecular weight of 496.46 g/mol, XLogP of 2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-methoxy-3-[(1S,2R,4R)-2-(2-methoxyethoxy)-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylselanyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10907174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).