methyl (1S)-2-hydroxy-3-[[(2S)-2-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]propyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

C25H34N2O8 — CID 136680034

IUPACmethyl (1S)-2-hydroxy-3-[[(2S)-2-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]propyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(O)=C(/C=N/C[C@H](C)/N=C/C2=C(O)[C@@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C
InChIInChI=1S/C25H34N2O8/c1-13(27-12-15-17(29)9-25(4,5)19(21(15)31)23(33)35-7)10-26-11-14-16(28)8-24(2,3)18(20(14)30)22(32)34-6/h11-13,18-19,30-31H,8-10H2,1-7H3/b26-11+,27-12+/t13-,18-,19-/m0/s1
InChIKeyZTARNUHOBOPFIT-SKXPIMRUSA-N
MW490.55 g/mol
LogP2.72
Rot. Bonds7

About methyl (1S)-2-hydroxy-3-[[(2S)-2-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]propyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

methyl (1S)-2-hydroxy-3-[[(2S)-2-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]propyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 136680034) has the molecular formula C25H34N2O8 and a molecular weight of 490.55 g/mol. Its IUPAC name is methyl (1S)-2-hydroxy-3-[[(2S)-2-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]propyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-2-hydroxy-3-[[(2S)-2-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]propyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID136680034
Molecular FormulaC25H34N2O8
Molecular Weight490.55 g/mol
Exact Mass490.23
IUPAC Namemethyl (1S)-2-hydroxy-3-[[(2S)-2-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]propyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(O)=C(/C=N/C[C@H](C)/N=C/C2=C(O)[C@@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C
InChIInChI=1S/C25H34N2O8/c1-13(27-12-15-17(29)9-25(4,5)19(21(15)31)23(33)35-7)10-26-11-14-16(28)8-24(2,3)18(20(14)30)22(32)34-6/h11-13,18-19,30-31H,8-10H2,1-7H3/b26-11+,27-12+/t13-,18-,19-/m0/s1
InChIKeyZTARNUHOBOPFIT-SKXPIMRUSA-N
XLogP2.72
TPSA151.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (1S)-2-hydroxy-3-[[(2S)-2-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]propyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-2-hydroxy-3-[[(2S)-2-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]propyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S)-2-hydroxy-3-[[(2S)-2-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]propyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 136680034) is methyl (1S)-2-hydroxy-3-[[(2S)-2-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]propyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-2-hydroxy-3-[[(2S)-2-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]propyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-2-hydroxy-3-[[(2S)-2-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]propyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is COC(=O)[C@@H]1C(O)=C(/C=N/C[C@H](C)/N=C/C2=C(O)[C@@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C.
What is the InChIKey of methyl (1S)-2-hydroxy-3-[[(2S)-2-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]propyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is ZTARNUHOBOPFIT-SKXPIMRUSA-N. The full InChI is InChI=1S/C25H34N2O8/c1-13(27-12-15-17(29)9-25(4,5)19(21(15)31)23(33)35-7)10-26-11-14-16(28)8-24(2,3)18(20(14)30)22(32)34-6/h11-13,18-19,30-31H,8-10H2,1-7H3/b26-11+,27-12+/t13-,18-,19-/m0/s1.
What are the key properties of methyl (1S)-2-hydroxy-3-[[(2S)-2-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]propyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
methyl (1S)-2-hydroxy-3-[[(2S)-2-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]propyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 490.55 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-2-hydroxy-3-[[(2S)-2-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]propyl]iminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 136680034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).