[(4E)-8,10-dihydroxy-2-[(2E,4E)-7-[3-(3-methoxyiminopentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C31H49NO8 — CID 87252253

IUPAC[(4E)-8,10-dihydroxy-2-[(2E,4E)-7-[3-(3-methoxyiminopentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(=NOC)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CC(O)C(C)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C31H49NO8/c1-9-25(32-37-8)21(5)31-28(39-31)15-18(2)11-10-12-19(3)30-20(4)13-14-27(38-23(7)33)22(6)26(35)16-24(34)17-29(36)40-30/h10-14,18,20-22,24,26-28,30-31,34-35H,9,15-17H2,1-8H3/b11-10+,14-13+,19-12+,32-25?
InChIKeyDJROMISWRRATPJ-KJTJYRMMSA-N
MW563.73 g/mol
LogP4.52
Rot. Bonds10

About [(4E)-8,10-dihydroxy-2-[(2E,4E)-7-[3-(3-methoxyiminopentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(4E)-8,10-dihydroxy-2-[(2E,4E)-7-[3-(3-methoxyiminopentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 87252253) has the molecular formula C31H49NO8 and a molecular weight of 563.73 g/mol. Its IUPAC name is [(4E)-8,10-dihydroxy-2-[(2E,4E)-7-[3-(3-methoxyiminopentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(4E)-8,10-dihydroxy-2-[(2E,4E)-7-[3-(3-methoxyiminopentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID87252253
Molecular FormulaC31H49NO8
Molecular Weight563.73 g/mol
Exact Mass563.35
IUPAC Name[(4E)-8,10-dihydroxy-2-[(2E,4E)-7-[3-(3-methoxyiminopentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(=NOC)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CC(O)C(C)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C31H49NO8/c1-9-25(32-37-8)21(5)31-28(39-31)15-18(2)11-10-12-19(3)30-20(4)13-14-27(38-23(7)33)22(6)26(35)16-24(34)17-29(36)40-30/h10-14,18,20-22,24,26-28,30-31,34-35H,9,15-17H2,1-8H3/b11-10+,14-13+,19-12+,32-25?
InChIKeyDJROMISWRRATPJ-KJTJYRMMSA-N
XLogP4.52
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.73
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(4E)-8,10-dihydroxy-2-[(2E,4E)-7-[3-(3-methoxyiminopentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E)-8,10-dihydroxy-2-[(2E,4E)-7-[3-(3-methoxyiminopentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(4E)-8,10-dihydroxy-2-[(2E,4E)-7-[3-(3-methoxyiminopentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 87252253) is [(4E)-8,10-dihydroxy-2-[(2E,4E)-7-[3-(3-methoxyiminopentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(4E)-8,10-dihydroxy-2-[(2E,4E)-7-[3-(3-methoxyiminopentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(4E)-8,10-dihydroxy-2-[(2E,4E)-7-[3-(3-methoxyiminopentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CCC(=NOC)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CC(O)C(C)C(OC(C)=O)/C=C/C1C.
What is the InChIKey of [(4E)-8,10-dihydroxy-2-[(2E,4E)-7-[3-(3-methoxyiminopentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is DJROMISWRRATPJ-KJTJYRMMSA-N. The full InChI is InChI=1S/C31H49NO8/c1-9-25(32-37-8)21(5)31-28(39-31)15-18(2)11-10-12-19(3)30-20(4)13-14-27(38-23(7)33)22(6)26(35)16-24(34)17-29(36)40-30/h10-14,18,20-22,24,26-28,30-31,34-35H,9,15-17H2,1-8H3/b11-10+,14-13+,19-12+,32-25?.
What are the key properties of [(4E)-8,10-dihydroxy-2-[(2E,4E)-7-[3-(3-methoxyiminopentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(4E)-8,10-dihydroxy-2-[(2E,4E)-7-[3-(3-methoxyiminopentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 563.73 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-8,10-dihydroxy-2-[(2E,4E)-7-[3-(3-methoxyiminopentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 87252253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).