methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate

C28H37NO8Si — CID 139612989

IUPACmethyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@H]1CCc2ccc(C(=O)OC)cc2C1=O
InChIInChI=1S/C28H37NO8Si/c1-9-14-36-27(34)25(32)29-22(21(24(29)31)16(2)37-38(7,8)28(3,4)5)19-13-12-17-10-11-18(26(33)35-6)15-20(17)23(19)30/h9-11,15-16,19,21-22H,1,12-14H2,2-8H3/t16-,19-,21-,22-/m1/s1
InChIKeyHBQRMCSCASIKOA-JCXROGDPSA-N
MW543.69 g/mol
LogP3.71
Rot. Bonds7

About methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate

methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate (PubChem CID 139612989) has the molecular formula C28H37NO8Si and a molecular weight of 543.69 g/mol. Its IUPAC name is methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate
PubChem CID139612989
Molecular FormulaC28H37NO8Si
Molecular Weight543.69 g/mol
Exact Mass543.23
IUPAC Namemethyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@H]1CCc2ccc(C(=O)OC)cc2C1=O
InChIInChI=1S/C28H37NO8Si/c1-9-14-36-27(34)25(32)29-22(21(24(29)31)16(2)37-38(7,8)28(3,4)5)19-13-12-17-10-11-18(26(33)35-6)15-20(17)23(19)30/h9-11,15-16,19,21-22H,1,12-14H2,2-8H3/t16-,19-,21-,22-/m1/s1
InChIKeyHBQRMCSCASIKOA-JCXROGDPSA-N
XLogP3.71
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate?
The IUPAC name of methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate (CID 139612989) is methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate?
The canonical SMILES for methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate is C=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@H]1CCc2ccc(C(=O)OC)cc2C1=O.
What is the InChIKey of methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate?
The InChIKey is HBQRMCSCASIKOA-JCXROGDPSA-N. The full InChI is InChI=1S/C28H37NO8Si/c1-9-14-36-27(34)25(32)29-22(21(24(29)31)16(2)37-38(7,8)28(3,4)5)19-13-12-17-10-11-18(26(33)35-6)15-20(17)23(19)30/h9-11,15-16,19,21-22H,1,12-14H2,2-8H3/t16-,19-,21-,22-/m1/s1.
What are the key properties of methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate?
methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate has a molecular weight of 543.69 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate is sourced from PubChem (CID 139612989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).