[(2S)-4-[(1E,3R)-1-iodo-2-methylhexa-1,5-dien-3-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate

C24H35IO9 — CID 102258093

IUPAC[(2S)-4-[(1E,3R)-1-iodo-2-methylhexa-1,5-dien-3-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate
SMILESC=CC[C@@H](OC(=O)C[C@H](C)OC(=O)/C=C/[C@@H](OCOCCOC)[C@H](C)OC(=O)C=C)/C(C)=C/I
InChIInChI=1S/C24H35IO9/c1-7-9-20(17(3)15-25)34-24(28)14-18(4)32-23(27)11-10-21(19(5)33-22(26)8-2)31-16-30-13-12-29-6/h7-8,10-11,15,18-21H,1-2,9,12-14,16H2,3-6H3/b11-10+,17-15+/t18-,19-,20+,21+/m0/s1
InChIKeyHQTDDDPFNXDVGT-SVNYGXOASA-N
MW594.44 g/mol
LogP3.81
Rot. Bonds18

About [(2S)-4-[(1E,3R)-1-iodo-2-methylhexa-1,5-dien-3-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate

[(2S)-4-[(1E,3R)-1-iodo-2-methylhexa-1,5-dien-3-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate (PubChem CID 102258093) has the molecular formula C24H35IO9 and a molecular weight of 594.44 g/mol. Its IUPAC name is [(2S)-4-[(1E,3R)-1-iodo-2-methylhexa-1,5-dien-3-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate.

Molecular Properties

Compound Name[(2S)-4-[(1E,3R)-1-iodo-2-methylhexa-1,5-dien-3-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate
PubChem CID102258093
Molecular FormulaC24H35IO9
Molecular Weight594.44 g/mol
Exact Mass594.13
IUPAC Name[(2S)-4-[(1E,3R)-1-iodo-2-methylhexa-1,5-dien-3-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate
SMILESC=CC[C@@H](OC(=O)C[C@H](C)OC(=O)/C=C/[C@@H](OCOCCOC)[C@H](C)OC(=O)C=C)/C(C)=C/I
InChIInChI=1S/C24H35IO9/c1-7-9-20(17(3)15-25)34-24(28)14-18(4)32-23(27)11-10-21(19(5)33-22(26)8-2)31-16-30-13-12-29-6/h7-8,10-11,15,18-21H,1-2,9,12-14,16H2,3-6H3/b11-10+,17-15+/t18-,19-,20+,21+/m0/s1
InChIKeyHQTDDDPFNXDVGT-SVNYGXOASA-N
XLogP3.81
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[(1E,3R)-1-iodo-2-methylhexa-1,5-dien-3-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate?
The IUPAC name of [(2S)-4-[(1E,3R)-1-iodo-2-methylhexa-1,5-dien-3-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate (CID 102258093) is [(2S)-4-[(1E,3R)-1-iodo-2-methylhexa-1,5-dien-3-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate.
What is the SMILES notation for [(2S)-4-[(1E,3R)-1-iodo-2-methylhexa-1,5-dien-3-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate?
The canonical SMILES for [(2S)-4-[(1E,3R)-1-iodo-2-methylhexa-1,5-dien-3-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate is C=CC[C@@H](OC(=O)C[C@H](C)OC(=O)/C=C/[C@@H](OCOCCOC)[C@H](C)OC(=O)C=C)/C(C)=C/I.
What is the InChIKey of [(2S)-4-[(1E,3R)-1-iodo-2-methylhexa-1,5-dien-3-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate?
The InChIKey is HQTDDDPFNXDVGT-SVNYGXOASA-N. The full InChI is InChI=1S/C24H35IO9/c1-7-9-20(17(3)15-25)34-24(28)14-18(4)32-23(27)11-10-21(19(5)33-22(26)8-2)31-16-30-13-12-29-6/h7-8,10-11,15,18-21H,1-2,9,12-14,16H2,3-6H3/b11-10+,17-15+/t18-,19-,20+,21+/m0/s1.
What are the key properties of [(2S)-4-[(1E,3R)-1-iodo-2-methylhexa-1,5-dien-3-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate?
[(2S)-4-[(1E,3R)-1-iodo-2-methylhexa-1,5-dien-3-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate has a molecular weight of 594.44 g/mol, XLogP of 3.81, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[(1E,3R)-1-iodo-2-methylhexa-1,5-dien-3-yl]oxy-4-oxobutan-2-yl] (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhex-2-enoate is sourced from PubChem (CID 102258093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).