(2S)-4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2-methyl-2H-furan-5-one

C18H27IO4 — CID 11122942

IUPAC(2S)-4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2-methyl-2H-furan-5-one
SMILESCOCO[C@@H](/C=C\CCCC/C=C/I)CCC1=C[C@H](C)OC1=O
InChIInChI=1S/C18H27IO4/c1-15-13-16(18(20)23-15)10-11-17(22-14-21-2)9-7-5-3-4-6-8-12-19/h7-9,12-13,15,17H,3-6,10-11,14H2,1-2H3/b9-7-,12-8+/t15-,17-/m0/s1
InChIKeyOIPUMQQOXQYQEK-AXQWODRZSA-N
MW434.31 g/mol
LogP4.69
Rot. Bonds12

About (2S)-4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2-methyl-2H-furan-5-one

(2S)-4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2-methyl-2H-furan-5-one (PubChem CID 11122942) has the molecular formula C18H27IO4 and a molecular weight of 434.31 g/mol. Its IUPAC name is (2S)-4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2-methyl-2H-furan-5-one
PubChem CID11122942
Molecular FormulaC18H27IO4
Molecular Weight434.31 g/mol
Exact Mass434.10
IUPAC Name(2S)-4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2-methyl-2H-furan-5-one
SMILESCOCO[C@@H](/C=C\CCCC/C=C/I)CCC1=C[C@H](C)OC1=O
InChIInChI=1S/C18H27IO4/c1-15-13-16(18(20)23-15)10-11-17(22-14-21-2)9-7-5-3-4-6-8-12-19/h7-9,12-13,15,17H,3-6,10-11,14H2,1-2H3/b9-7-,12-8+/t15-,17-/m0/s1
InChIKeyOIPUMQQOXQYQEK-AXQWODRZSA-N
XLogP4.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2-methyl-2H-furan-5-one (CID 11122942) is (2S)-4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2-methyl-2H-furan-5-one is COCO[C@@H](/C=C\CCCC/C=C/I)CCC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2-methyl-2H-furan-5-one?
The InChIKey is OIPUMQQOXQYQEK-AXQWODRZSA-N. The full InChI is InChI=1S/C18H27IO4/c1-15-13-16(18(20)23-15)10-11-17(22-14-21-2)9-7-5-3-4-6-8-12-19/h7-9,12-13,15,17H,3-6,10-11,14H2,1-2H3/b9-7-,12-8+/t15-,17-/m0/s1.
What are the key properties of (2S)-4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2-methyl-2H-furan-5-one has a molecular weight of 434.31 g/mol, XLogP of 4.69, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3R,4Z,10E)-11-iodo-3-(methoxymethoxy)undeca-4,10-dienyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 11122942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).