[(Z)-5-[[6-[(2E,4E)-5-[4-methoxy-4-methyl-6-(propylcarbamoyloxy)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C31H50N2O8 — CID 134550017

IUPAC[(Z)-5-[[6-[(2E,4E)-5-[4-methoxy-4-methyl-6-(propylcarbamoyloxy)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCCCNC(=O)OC1CC(C)(OC)CC(/C=C/C(C)=C/CC2OC(C)C(NC(=O)/C=C\C(C)OC(C)=O)CC2C)O1
InChIInChI=1S/C31H50N2O8/c1-9-16-32-30(36)41-29-19-31(7,37-8)18-25(40-29)13-10-20(2)11-14-27-21(3)17-26(23(5)39-27)33-28(35)15-12-22(4)38-24(6)34/h10-13,15,21-23,25-27,29H,9,14,16-19H2,1-8H3,(H,32,36)(H,33,35)/b13-10+,15-12-,20-11+
InChIKeyVORRDAPJNPQUMF-DYDRLAOUSA-N
MW578.75 g/mol
LogP4.73
Rot. Bonds12

About [(Z)-5-[[6-[(2E,4E)-5-[4-methoxy-4-methyl-6-(propylcarbamoyloxy)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z)-5-[[6-[(2E,4E)-5-[4-methoxy-4-methyl-6-(propylcarbamoyloxy)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 134550017) has the molecular formula C31H50N2O8 and a molecular weight of 578.75 g/mol. Its IUPAC name is [(Z)-5-[[6-[(2E,4E)-5-[4-methoxy-4-methyl-6-(propylcarbamoyloxy)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z)-5-[[6-[(2E,4E)-5-[4-methoxy-4-methyl-6-(propylcarbamoyloxy)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
PubChem CID134550017
Molecular FormulaC31H50N2O8
Molecular Weight578.75 g/mol
Exact Mass578.36
IUPAC Name[(Z)-5-[[6-[(2E,4E)-5-[4-methoxy-4-methyl-6-(propylcarbamoyloxy)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCCCNC(=O)OC1CC(C)(OC)CC(/C=C/C(C)=C/CC2OC(C)C(NC(=O)/C=C\C(C)OC(C)=O)CC2C)O1
InChIInChI=1S/C31H50N2O8/c1-9-16-32-30(36)41-29-19-31(7,37-8)18-25(40-29)13-10-20(2)11-14-27-21(3)17-26(23(5)39-27)33-28(35)15-12-22(4)38-24(6)34/h10-13,15,21-23,25-27,29H,9,14,16-19H2,1-8H3,(H,32,36)(H,33,35)/b13-10+,15-12-,20-11+
InChIKeyVORRDAPJNPQUMF-DYDRLAOUSA-N
XLogP4.73
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.75
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(Z)-5-[[6-[(2E,4E)-5-[4-methoxy-4-methyl-6-(propylcarbamoyloxy)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-5-[[6-[(2E,4E)-5-[4-methoxy-4-methyl-6-(propylcarbamoyloxy)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The IUPAC name of [(Z)-5-[[6-[(2E,4E)-5-[4-methoxy-4-methyl-6-(propylcarbamoyloxy)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 134550017) is [(Z)-5-[[6-[(2E,4E)-5-[4-methoxy-4-methyl-6-(propylcarbamoyloxy)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.
What is the SMILES notation for [(Z)-5-[[6-[(2E,4E)-5-[4-methoxy-4-methyl-6-(propylcarbamoyloxy)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The canonical SMILES for [(Z)-5-[[6-[(2E,4E)-5-[4-methoxy-4-methyl-6-(propylcarbamoyloxy)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CCCNC(=O)OC1CC(C)(OC)CC(/C=C/C(C)=C/CC2OC(C)C(NC(=O)/C=C\C(C)OC(C)=O)CC2C)O1.
What is the InChIKey of [(Z)-5-[[6-[(2E,4E)-5-[4-methoxy-4-methyl-6-(propylcarbamoyloxy)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The InChIKey is VORRDAPJNPQUMF-DYDRLAOUSA-N. The full InChI is InChI=1S/C31H50N2O8/c1-9-16-32-30(36)41-29-19-31(7,37-8)18-25(40-29)13-10-20(2)11-14-27-21(3)17-26(23(5)39-27)33-28(35)15-12-22(4)38-24(6)34/h10-13,15,21-23,25-27,29H,9,14,16-19H2,1-8H3,(H,32,36)(H,33,35)/b13-10+,15-12-,20-11+.
What are the key properties of [(Z)-5-[[6-[(2E,4E)-5-[4-methoxy-4-methyl-6-(propylcarbamoyloxy)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
[(Z)-5-[[6-[(2E,4E)-5-[4-methoxy-4-methyl-6-(propylcarbamoyloxy)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 578.75 g/mol, XLogP of 4.73, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5-[[6-[(2E,4E)-5-[4-methoxy-4-methyl-6-(propylcarbamoyloxy)oxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 134550017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).