dimethyl 2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]propanedioate

C27H29NO7 — CID 10906942

IUPACdimethyl 2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=C[C@@](C)(OC)[C@@H]1N1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C27H29NO7/c1-27(34-4)16-15-19(20(24(29)32-2)25(30)33-3)23(27)28-21(17-11-7-5-8-12-17)22(35-26(28)31)18-13-9-6-10-14-18/h5-16,19-23H,1-4H3/t19-,21+,22-,23+,27+/m0/s1
InChIKeyBAXYDVGQLNPXOK-DAPLBOTBSA-N
MW479.53 g/mol
LogP3.84
Rot. Bonds7

About dimethyl 2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]propanedioate

dimethyl 2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]propanedioate (PubChem CID 10906942) has the molecular formula C27H29NO7 and a molecular weight of 479.53 g/mol. Its IUPAC name is dimethyl 2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]propanedioate
PubChem CID10906942
Molecular FormulaC27H29NO7
Molecular Weight479.53 g/mol
Exact Mass479.19
IUPAC Namedimethyl 2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=C[C@@](C)(OC)[C@@H]1N1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C27H29NO7/c1-27(34-4)16-15-19(20(24(29)32-2)25(30)33-3)23(27)28-21(17-11-7-5-8-12-17)22(35-26(28)31)18-13-9-6-10-14-18/h5-16,19-23H,1-4H3/t19-,21+,22-,23+,27+/m0/s1
InChIKeyBAXYDVGQLNPXOK-DAPLBOTBSA-N
XLogP3.84
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl 2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]propanedioate with MolForge

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Related Compounds

methyl 2-(benzenesulfonyl)-2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]acetate
CID 11124578
(4R,5S)-3-[(1R,4R,5R,6R)-4-methoxy-2-oxo-4-propyl-3,7-dioxabicyclo[4.1.0]heptan-5-yl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 101029523
methyl 2-diethoxyphosphoryl-2-[2-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)azetidin-1-yl]acetate
CID 88632622
(4S,5R)-3-[(1S,2R,3R)-3-hydroxy-2-methoxy-2-methyl-3-prop-2-enylcyclobutyl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 15505443
methyl (2R)-2-chloro-2-[(2R)-2-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]spiro[2.2]pentan-2-yl]acetate
CID 10764134
(4R,5S)-3-[(2R,3R,6R)-2,6-dimethoxy-2-methyloxan-3-yl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 101138120
(4R,5S)-3-[(1S)-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 101047352
dimethyl 2-[[(3S,4S,5S)-2-oxo-4,5-diphenyloxolan-3-yl]methyl]propanedioate
CID 122202127
methyl (2R,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 11442337
[4-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)azetidin-2-yl]methyl methanesulfonate
CID 88772076
(4R,5S)-3-[(1S,2R)-2-fluorocyclopropyl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 14919305
tert-butyl 2-[(3S,4R)-2-oxo-3-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]acetate
CID 91382032

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]propanedioate (CID 10906942) is dimethyl 2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1C=C[C@@](C)(OC)[C@@H]1N1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of dimethyl 2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]propanedioate?
The InChIKey is BAXYDVGQLNPXOK-DAPLBOTBSA-N. The full InChI is InChI=1S/C27H29NO7/c1-27(34-4)16-15-19(20(24(29)32-2)25(30)33-3)23(27)28-21(17-11-7-5-8-12-17)22(35-26(28)31)18-13-9-6-10-14-18/h5-16,19-23H,1-4H3/t19-,21+,22-,23+,27+/m0/s1.
What are the key properties of dimethyl 2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]propanedioate?
dimethyl 2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]propanedioate has a molecular weight of 479.53 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S,4R,5R)-4-methoxy-4-methyl-5-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]cyclopent-2-en-1-yl]propanedioate is sourced from PubChem (CID 10906942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).