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

C22H29NO6 — CID 11258182

IUPAC(4S,5R)-4-methoxy-3-[(1S,2R,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylmethoxy-1,3-oxazolidin-2-one
SMILESCO[C@H]1[C@H](OCc2ccccc2)OC(=O)N1C(=O)[C@]12CC[C@H](C[C@H]1OC)C2(C)C
InChIInChI=1S/C22H29NO6/c1-21(2)15-10-11-22(21,16(12-15)26-3)19(24)23-17(27-4)18(29-20(23)25)28-13-14-8-6-5-7-9-14/h5-9,15-18H,10-13H2,1-4H3/t15-,16-,17+,18-,22+/m1/s1
InChIKeyWWHXFWSMSBGFKF-JTJFMMGNSA-N
MW403.48 g/mol
LogP3.32
Rot. Bonds6

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

(4S,5R)-4-methoxy-3-[(1S,2R,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylmethoxy-1,3-oxazolidin-2-one (PubChem CID 11258182) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is (4S,5R)-4-methoxy-3-[(1S,2R,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylmethoxy-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-methoxy-3-[(1S,2R,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylmethoxy-1,3-oxazolidin-2-one
PubChem CID11258182
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name(4S,5R)-4-methoxy-3-[(1S,2R,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylmethoxy-1,3-oxazolidin-2-one
SMILESCO[C@H]1[C@H](OCc2ccccc2)OC(=O)N1C(=O)[C@]12CC[C@H](C[C@H]1OC)C2(C)C
InChIInChI=1S/C22H29NO6/c1-21(2)15-10-11-22(21,16(12-15)26-3)19(24)23-17(27-4)18(29-20(23)25)28-13-14-8-6-5-7-9-14/h5-9,15-18H,10-13H2,1-4H3/t15-,16-,17+,18-,22+/m1/s1
InChIKeyWWHXFWSMSBGFKF-JTJFMMGNSA-N
XLogP3.32
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-methoxy-3-[(1S,2R,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylmethoxy-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-4-methoxy-3-[(1S,2R,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylmethoxy-1,3-oxazolidin-2-one (CID 11258182) is (4S,5R)-4-methoxy-3-[(1S,2R,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylmethoxy-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-4-methoxy-3-[(1S,2R,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylmethoxy-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-4-methoxy-3-[(1S,2R,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylmethoxy-1,3-oxazolidin-2-one is CO[C@H]1[C@H](OCc2ccccc2)OC(=O)N1C(=O)[C@]12CC[C@H](C[C@H]1OC)C2(C)C.
What is the InChIKey of (4S,5R)-4-methoxy-3-[(1S,2R,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylmethoxy-1,3-oxazolidin-2-one?
The InChIKey is WWHXFWSMSBGFKF-JTJFMMGNSA-N. The full InChI is InChI=1S/C22H29NO6/c1-21(2)15-10-11-22(21,16(12-15)26-3)19(24)23-17(27-4)18(29-20(23)25)28-13-14-8-6-5-7-9-14/h5-9,15-18H,10-13H2,1-4H3/t15-,16-,17+,18-,22+/m1/s1.
What are the key properties of (4S,5R)-4-methoxy-3-[(1S,2R,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylmethoxy-1,3-oxazolidin-2-one?
(4S,5R)-4-methoxy-3-[(1S,2R,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylmethoxy-1,3-oxazolidin-2-one has a molecular weight of 403.48 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-methoxy-3-[(1S,2R,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]heptane-1-carbonyl]-5-phenylmethoxy-1,3-oxazolidin-2-one is sourced from PubChem (CID 11258182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).