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

C28H40N2O8 — CID 136815668

IUPACmethyl (1S)-2-hydroxy-3-[6-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]hexyliminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(O)=C(/C=N/CCCCCC/N=C/C2=C(O)[C@@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C
InChIInChI=1S/C28H40N2O8/c1-27(2)13-19(31)17(23(33)21(27)25(35)37-5)15-29-11-9-7-8-10-12-30-16-18-20(32)14-28(3,4)22(24(18)34)26(36)38-6/h15-16,21-22,33-34H,7-14H2,1-6H3/b29-15+,30-16+/t21-,22-/m0/s1
InChIKeyORIIZIWWHDWMIX-FYUSXYOKSA-N
MW532.63 g/mol
LogP3.89
Rot. Bonds11

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

methyl (1S)-2-hydroxy-3-[6-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]hexyliminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 136815668) has the molecular formula C28H40N2O8 and a molecular weight of 532.63 g/mol. Its IUPAC name is methyl (1S)-2-hydroxy-3-[6-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]hexyliminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-2-hydroxy-3-[6-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]hexyliminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID136815668
Molecular FormulaC28H40N2O8
Molecular Weight532.63 g/mol
Exact Mass532.28
IUPAC Namemethyl (1S)-2-hydroxy-3-[6-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]hexyliminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(O)=C(/C=N/CCCCCC/N=C/C2=C(O)[C@@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C
InChIInChI=1S/C28H40N2O8/c1-27(2)13-19(31)17(23(33)21(27)25(35)37-5)15-29-11-9-7-8-10-12-30-16-18-20(32)14-28(3,4)22(24(18)34)26(36)38-6/h15-16,21-22,33-34H,7-14H2,1-6H3/b29-15+,30-16+/t21-,22-/m0/s1
InChIKeyORIIZIWWHDWMIX-FYUSXYOKSA-N
XLogP3.89
TPSA151.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (1S)-2-hydroxy-3-[6-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]hexyliminomethyl]-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-[6-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]hexyliminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S)-2-hydroxy-3-[6-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]hexyliminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 136815668) is methyl (1S)-2-hydroxy-3-[6-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]hexyliminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-2-hydroxy-3-[6-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]hexyliminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-2-hydroxy-3-[6-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]hexyliminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is COC(=O)[C@@H]1C(O)=C(/C=N/CCCCCC/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-[6-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]hexyliminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is ORIIZIWWHDWMIX-FYUSXYOKSA-N. The full InChI is InChI=1S/C28H40N2O8/c1-27(2)13-19(31)17(23(33)21(27)25(35)37-5)15-29-11-9-7-8-10-12-30-16-18-20(32)14-28(3,4)22(24(18)34)26(36)38-6/h15-16,21-22,33-34H,7-14H2,1-6H3/b29-15+,30-16+/t21-,22-/m0/s1.
What are the key properties of methyl (1S)-2-hydroxy-3-[6-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]hexyliminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
methyl (1S)-2-hydroxy-3-[6-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]hexyliminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 532.63 g/mol, XLogP of 3.89, 11 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-[6-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]hexyliminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 136815668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).