[(2E)-2-[(6R)-6-acetyloxy-7-(5-hydroxy-4,8-dimethylnon-8-enyl)-7-methyloxepan-3-ylidene]ethyl] acetate

C24H40O6 — CID 70581373

IUPAC[(2E)-2-[(6R)-6-acetyloxy-7-(5-hydroxy-4,8-dimethylnon-8-enyl)-7-methyloxepan-3-ylidene]ethyl] acetate
SMILESC=C(C)CCC(O)C(C)CCCC1(C)OC/C(=C/COC(C)=O)CC[C@H]1OC(C)=O
InChIInChI=1S/C24H40O6/c1-17(2)9-11-22(27)18(3)8-7-14-24(6)23(30-20(5)26)12-10-21(16-29-24)13-15-28-19(4)25/h13,18,22-23,27H,1,7-12,14-16H2,2-6H3/b21-13+/t18?,22?,23-,24?/m1/s1
InChIKeyFFSYAKAHLTUKHH-ZPIKTXRQSA-N
MW424.58 g/mol
LogP4.50
Rot. Bonds11

About [(2E)-2-[(6R)-6-acetyloxy-7-(5-hydroxy-4,8-dimethylnon-8-enyl)-7-methyloxepan-3-ylidene]ethyl] acetate

[(2E)-2-[(6R)-6-acetyloxy-7-(5-hydroxy-4,8-dimethylnon-8-enyl)-7-methyloxepan-3-ylidene]ethyl] acetate (PubChem CID 70581373) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is [(2E)-2-[(6R)-6-acetyloxy-7-(5-hydroxy-4,8-dimethylnon-8-enyl)-7-methyloxepan-3-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(2E)-2-[(6R)-6-acetyloxy-7-(5-hydroxy-4,8-dimethylnon-8-enyl)-7-methyloxepan-3-ylidene]ethyl] acetate
PubChem CID70581373
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Name[(2E)-2-[(6R)-6-acetyloxy-7-(5-hydroxy-4,8-dimethylnon-8-enyl)-7-methyloxepan-3-ylidene]ethyl] acetate
SMILESC=C(C)CCC(O)C(C)CCCC1(C)OC/C(=C/COC(C)=O)CC[C@H]1OC(C)=O
InChIInChI=1S/C24H40O6/c1-17(2)9-11-22(27)18(3)8-7-14-24(6)23(30-20(5)26)12-10-21(16-29-24)13-15-28-19(4)25/h13,18,22-23,27H,1,7-12,14-16H2,2-6H3/b21-13+/t18?,22?,23-,24?/m1/s1
InChIKeyFFSYAKAHLTUKHH-ZPIKTXRQSA-N
XLogP4.50
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(6R)-6-acetyloxy-7-(5-hydroxy-4,8-dimethylnon-8-enyl)-7-methyloxepan-3-ylidene]ethyl] acetate?
The IUPAC name of [(2E)-2-[(6R)-6-acetyloxy-7-(5-hydroxy-4,8-dimethylnon-8-enyl)-7-methyloxepan-3-ylidene]ethyl] acetate (CID 70581373) is [(2E)-2-[(6R)-6-acetyloxy-7-(5-hydroxy-4,8-dimethylnon-8-enyl)-7-methyloxepan-3-ylidene]ethyl] acetate.
What is the SMILES notation for [(2E)-2-[(6R)-6-acetyloxy-7-(5-hydroxy-4,8-dimethylnon-8-enyl)-7-methyloxepan-3-ylidene]ethyl] acetate?
The canonical SMILES for [(2E)-2-[(6R)-6-acetyloxy-7-(5-hydroxy-4,8-dimethylnon-8-enyl)-7-methyloxepan-3-ylidene]ethyl] acetate is C=C(C)CCC(O)C(C)CCCC1(C)OC/C(=C/COC(C)=O)CC[C@H]1OC(C)=O.
What is the InChIKey of [(2E)-2-[(6R)-6-acetyloxy-7-(5-hydroxy-4,8-dimethylnon-8-enyl)-7-methyloxepan-3-ylidene]ethyl] acetate?
The InChIKey is FFSYAKAHLTUKHH-ZPIKTXRQSA-N. The full InChI is InChI=1S/C24H40O6/c1-17(2)9-11-22(27)18(3)8-7-14-24(6)23(30-20(5)26)12-10-21(16-29-24)13-15-28-19(4)25/h13,18,22-23,27H,1,7-12,14-16H2,2-6H3/b21-13+/t18?,22?,23-,24?/m1/s1.
What are the key properties of [(2E)-2-[(6R)-6-acetyloxy-7-(5-hydroxy-4,8-dimethylnon-8-enyl)-7-methyloxepan-3-ylidene]ethyl] acetate?
[(2E)-2-[(6R)-6-acetyloxy-7-(5-hydroxy-4,8-dimethylnon-8-enyl)-7-methyloxepan-3-ylidene]ethyl] acetate has a molecular weight of 424.58 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(6R)-6-acetyloxy-7-(5-hydroxy-4,8-dimethylnon-8-enyl)-7-methyloxepan-3-ylidene]ethyl] acetate is sourced from PubChem (CID 70581373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).