(3S,6E,8E)-3-hydroxy-1-[(6E,8E)-1-hydroxy-5-oxodeca-6,8-dien-3-yl]oxydeca-6,8-dien-5-one

C20H30O5 — CID 132967419

IUPAC(3S,6E,8E)-3-hydroxy-1-[(6E,8E)-1-hydroxy-5-oxodeca-6,8-dien-3-yl]oxydeca-6,8-dien-5-one
SMILESC/C=C/C=C/C(=O)CC(CCO)OCC[C@H](O)CC(=O)/C=C/C=C/C
InChIInChI=1S/C20H30O5/c1-3-5-7-9-17(22)15-19(24)12-14-25-20(11-13-21)16-18(23)10-8-6-4-2/h3-10,19-21,24H,11-16H2,1-2H3/b5-3+,6-4+,9-7+,10-8+/t19-,20?/m0/s1
InChIKeyZSCYVHXHBMERNH-PVDKQDNHSA-N
MW350.46 g/mol
LogP2.69
Rot. Bonds14

About (3S,6E,8E)-3-hydroxy-1-[(6E,8E)-1-hydroxy-5-oxodeca-6,8-dien-3-yl]oxydeca-6,8-dien-5-one

(3S,6E,8E)-3-hydroxy-1-[(6E,8E)-1-hydroxy-5-oxodeca-6,8-dien-3-yl]oxydeca-6,8-dien-5-one (PubChem CID 132967419) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (3S,6E,8E)-3-hydroxy-1-[(6E,8E)-1-hydroxy-5-oxodeca-6,8-dien-3-yl]oxydeca-6,8-dien-5-one.

Molecular Properties

Compound Name(3S,6E,8E)-3-hydroxy-1-[(6E,8E)-1-hydroxy-5-oxodeca-6,8-dien-3-yl]oxydeca-6,8-dien-5-one
PubChem CID132967419
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(3S,6E,8E)-3-hydroxy-1-[(6E,8E)-1-hydroxy-5-oxodeca-6,8-dien-3-yl]oxydeca-6,8-dien-5-one
SMILESC/C=C/C=C/C(=O)CC(CCO)OCC[C@H](O)CC(=O)/C=C/C=C/C
InChIInChI=1S/C20H30O5/c1-3-5-7-9-17(22)15-19(24)12-14-25-20(11-13-21)16-18(23)10-8-6-4-2/h3-10,19-21,24H,11-16H2,1-2H3/b5-3+,6-4+,9-7+,10-8+/t19-,20?/m0/s1
InChIKeyZSCYVHXHBMERNH-PVDKQDNHSA-N
XLogP2.69
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6E,8E)-3-hydroxy-1-[(6E,8E)-1-hydroxy-5-oxodeca-6,8-dien-3-yl]oxydeca-6,8-dien-5-one?
The IUPAC name of (3S,6E,8E)-3-hydroxy-1-[(6E,8E)-1-hydroxy-5-oxodeca-6,8-dien-3-yl]oxydeca-6,8-dien-5-one (CID 132967419) is (3S,6E,8E)-3-hydroxy-1-[(6E,8E)-1-hydroxy-5-oxodeca-6,8-dien-3-yl]oxydeca-6,8-dien-5-one.
What is the SMILES notation for (3S,6E,8E)-3-hydroxy-1-[(6E,8E)-1-hydroxy-5-oxodeca-6,8-dien-3-yl]oxydeca-6,8-dien-5-one?
The canonical SMILES for (3S,6E,8E)-3-hydroxy-1-[(6E,8E)-1-hydroxy-5-oxodeca-6,8-dien-3-yl]oxydeca-6,8-dien-5-one is C/C=C/C=C/C(=O)CC(CCO)OCC[C@H](O)CC(=O)/C=C/C=C/C.
What is the InChIKey of (3S,6E,8E)-3-hydroxy-1-[(6E,8E)-1-hydroxy-5-oxodeca-6,8-dien-3-yl]oxydeca-6,8-dien-5-one?
The InChIKey is ZSCYVHXHBMERNH-PVDKQDNHSA-N. The full InChI is InChI=1S/C20H30O5/c1-3-5-7-9-17(22)15-19(24)12-14-25-20(11-13-21)16-18(23)10-8-6-4-2/h3-10,19-21,24H,11-16H2,1-2H3/b5-3+,6-4+,9-7+,10-8+/t19-,20?/m0/s1.
What are the key properties of (3S,6E,8E)-3-hydroxy-1-[(6E,8E)-1-hydroxy-5-oxodeca-6,8-dien-3-yl]oxydeca-6,8-dien-5-one?
(3S,6E,8E)-3-hydroxy-1-[(6E,8E)-1-hydroxy-5-oxodeca-6,8-dien-3-yl]oxydeca-6,8-dien-5-one has a molecular weight of 350.46 g/mol, XLogP of 2.69, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6E,8E)-3-hydroxy-1-[(6E,8E)-1-hydroxy-5-oxodeca-6,8-dien-3-yl]oxydeca-6,8-dien-5-one is sourced from PubChem (CID 132967419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).