(2R,3S,5Z)-3-hydroxy-2-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one

C13H17IO3 — CID 134974629

IUPAC(2R,3S,5Z)-3-hydroxy-2-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESO=C1CCC/C=C\C[C@H](O)[C@@H](/C=C/C=C\I)O1
InChIInChI=1S/C13H17IO3/c14-10-6-5-8-12-11(15)7-3-1-2-4-9-13(16)17-12/h1,3,5-6,8,10-12,15H,2,4,7,9H2/b3-1-,8-5+,10-6-/t11-,12+/m0/s1
InChIKeyHVJOLXHZHBZCNW-FQMQFPFOSA-N
MW348.18 g/mol
LogP2.89
Rot. Bonds2

About (2R,3S,5Z)-3-hydroxy-2-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one

(2R,3S,5Z)-3-hydroxy-2-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 134974629) has the molecular formula C13H17IO3 and a molecular weight of 348.18 g/mol. Its IUPAC name is (2R,3S,5Z)-3-hydroxy-2-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,3S,5Z)-3-hydroxy-2-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID134974629
Molecular FormulaC13H17IO3
Molecular Weight348.18 g/mol
Exact Mass348.02
IUPAC Name(2R,3S,5Z)-3-hydroxy-2-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESO=C1CCC/C=C\C[C@H](O)[C@@H](/C=C/C=C\I)O1
InChIInChI=1S/C13H17IO3/c14-10-6-5-8-12-11(15)7-3-1-2-4-9-13(16)17-12/h1,3,5-6,8,10-12,15H,2,4,7,9H2/b3-1-,8-5+,10-6-/t11-,12+/m0/s1
InChIKeyHVJOLXHZHBZCNW-FQMQFPFOSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2S,3R,5Z)-3-hydroxy-2-[(1E,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 101199338
(2S,4Z)-2-(hydroxymethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one
CID 124707910
(4Z)-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 10583234
(9E,12S)-12-methyl-1-oxacyclododec-9-en-2-one
CID 122213338
(11Z)-1,6-dioxacyclohexadec-11-ene-7,16-dione
CID 10890455
(6Z,12S)-12-methyl-1-oxacyclododec-6-en-2-one
CID 163188101
(6Z)-12-methyl-1-oxacyclododec-6-ene-2,9-dione
CID 154706967
1-oxacycloundec-6-en-2-one
CID 77491444
(6Z)-14-methyl-1-oxacyclotetradec-6-en-2-one
CID 10857106
4-[(2E,5S,6E)-7-[(2R,3S,4R,6E)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione
CID 44543736
11-hydroxy-13-(3-hydroxyoct-1-enyl)-2-oxabicyclo[8.2.1]tridec-7-en-3-one
CID 53394193
(6Z,9Z,14S)-14-methyl-1-oxacyclotetradeca-6,9-dien-2-one
CID 56936049

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5Z)-3-hydroxy-2-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2R,3S,5Z)-3-hydroxy-2-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 134974629) is (2R,3S,5Z)-3-hydroxy-2-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2R,3S,5Z)-3-hydroxy-2-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2R,3S,5Z)-3-hydroxy-2-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one is O=C1CCC/C=C\C[C@H](O)[C@@H](/C=C/C=C\I)O1.
What is the InChIKey of (2R,3S,5Z)-3-hydroxy-2-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is HVJOLXHZHBZCNW-FQMQFPFOSA-N. The full InChI is InChI=1S/C13H17IO3/c14-10-6-5-8-12-11(15)7-3-1-2-4-9-13(16)17-12/h1,3,5-6,8,10-12,15H,2,4,7,9H2/b3-1-,8-5+,10-6-/t11-,12+/m0/s1.
What are the key properties of (2R,3S,5Z)-3-hydroxy-2-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one?
(2R,3S,5Z)-3-hydroxy-2-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 348.18 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5Z)-3-hydroxy-2-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 134974629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).