[(2S)-2,3-dihydroxypropyl] (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienoate

C11H18O6 — CID 163024462

IUPAC[(2S)-2,3-dihydroxypropyl] (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienoate
SMILESC/C=C/[C@@H](O)[C@@H](O)/C=C/C(=O)OC[C@@H](O)CO
InChIInChI=1S/C11H18O6/c1-2-3-9(14)10(15)4-5-11(16)17-7-8(13)6-12/h2-5,8-10,12-15H,6-7H2,1H3/b3-2+,5-4+/t8-,9+,10-/m0/s1
InChIKeyZNTNUBKHLXBEIN-PDVDVHGDSA-N
MW246.26 g/mol
LogP-1.26
Rot. Bonds7

About [(2S)-2,3-dihydroxypropyl] (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienoate

[(2S)-2,3-dihydroxypropyl] (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienoate (PubChem CID 163024462) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienoate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl] (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienoate
PubChem CID163024462
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name[(2S)-2,3-dihydroxypropyl] (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienoate
SMILESC/C=C/[C@@H](O)[C@@H](O)/C=C/C(=O)OC[C@@H](O)CO
InChIInChI=1S/C11H18O6/c1-2-3-9(14)10(15)4-5-11(16)17-7-8(13)6-12/h2-5,8-10,12-15H,6-7H2,1H3/b3-2+,5-4+/t8-,9+,10-/m0/s1
InChIKeyZNTNUBKHLXBEIN-PDVDVHGDSA-N
XLogP-1.26
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Pectinolide C
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Phomalactone
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Phomopsolide B
CID 6442165
Npc61718
CID 10783458
Pectinolide B
CID 10400831
(1R,2S,5Z,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undeca-5,8-dien-4-one
CID 25156435
[(Z,3R)-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate
CID 155539444
(2S,3S)-3-hydroxy-2-[(Z,3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one
CID 155539748

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxypropyl] (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienoate?
The IUPAC name of [(2S)-2,3-dihydroxypropyl] (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienoate (CID 163024462) is [(2S)-2,3-dihydroxypropyl] (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienoate.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienoate?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl] (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienoate is C/C=C/[C@@H](O)[C@@H](O)/C=C/C(=O)OC[C@@H](O)CO.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl] (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienoate?
The InChIKey is ZNTNUBKHLXBEIN-PDVDVHGDSA-N. The full InChI is InChI=1S/C11H18O6/c1-2-3-9(14)10(15)4-5-11(16)17-7-8(13)6-12/h2-5,8-10,12-15H,6-7H2,1H3/b3-2+,5-4+/t8-,9+,10-/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl] (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienoate?
[(2S)-2,3-dihydroxypropyl] (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienoate has a molecular weight of 246.26 g/mol, XLogP of -1.26, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl] (2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienoate is sourced from PubChem (CID 163024462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).