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

C30H48O9 — CID 11757345

IUPAC[(4E)-2-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(O)C(C)(O)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C30H48O9/c1-8-24(33)30(7,36)28-23(38-28)16-18(2)10-9-11-19(3)27-20(4)12-13-25(37-21(5)31)29(6,35)15-14-22(32)17-26(34)39-27/h9-13,18,20,22-25,27-28,32-33,35-36H,8,14-17H2,1-7H3/b10-9+,13-12+,19-11+
InChIKeyUXWUPTLRGTUYKD-VHSLCUDQSA-N
MW552.71 g/mol
LogP3.14
Rot. Bonds9

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

[(4E)-2-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 11757345) has the molecular formula C30H48O9 and a molecular weight of 552.71 g/mol. Its IUPAC name is [(4E)-2-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(4E)-2-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID11757345
Molecular FormulaC30H48O9
Molecular Weight552.71 g/mol
Exact Mass552.33
IUPAC Name[(4E)-2-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(O)C(C)(O)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C30H48O9/c1-8-24(33)30(7,36)28-23(38-28)16-18(2)10-9-11-19(3)27-20(4)12-13-25(37-21(5)31)29(6,35)15-14-22(32)17-26(34)39-27/h9-13,18,20,22-25,27-28,32-33,35-36H,8,14-17H2,1-7H3/b10-9+,13-12+,19-11+
InChIKeyUXWUPTLRGTUYKD-VHSLCUDQSA-N
XLogP3.14
TPSA146.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.71
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4E)-2-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(4E)-2-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 11757345) is [(4E)-2-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(4E)-2-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(4E)-2-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CCC(O)C(C)(O)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)/C=C/C1C.
What is the InChIKey of [(4E)-2-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is UXWUPTLRGTUYKD-VHSLCUDQSA-N. The full InChI is InChI=1S/C30H48O9/c1-8-24(33)30(7,36)28-23(38-28)16-18(2)10-9-11-19(3)27-20(4)12-13-25(37-21(5)31)29(6,35)15-14-22(32)17-26(34)39-27/h9-13,18,20,22-25,27-28,32-33,35-36H,8,14-17H2,1-7H3/b10-9+,13-12+,19-11+.
What are the key properties of [(4E)-2-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(4E)-2-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 552.71 g/mol, XLogP of 3.14, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 11757345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).