(5E)-3-[(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-6,10-dimethylundeca-5,9-dien-2-one

C19H34O7 — CID 118236023

IUPAC(5E)-3-[(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-6,10-dimethylundeca-5,9-dien-2-one
SMILESCC(=O)C(C/C=C(\C)CCC=C(C)C)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C19H34O7/c1-11(2)6-5-7-12(3)8-9-14(13(4)21)16(23)18(25)19(26)17(24)15(22)10-20/h6,8,14-20,22-26H,5,7,9-10H2,1-4H3/b12-8+/t14?,15-,16?,17-,18+,19+/m1/s1
InChIKeyAYFODYSUWAGVDC-APMYHUDJSA-N
MW374.47 g/mol
LogP0.07
Rot. Bonds12

About (5E)-3-[(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-6,10-dimethylundeca-5,9-dien-2-one

(5E)-3-[(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-6,10-dimethylundeca-5,9-dien-2-one (PubChem CID 118236023) has the molecular formula C19H34O7 and a molecular weight of 374.47 g/mol. Its IUPAC name is (5E)-3-[(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-6,10-dimethylundeca-5,9-dien-2-one.

Molecular Properties

Compound Name(5E)-3-[(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-6,10-dimethylundeca-5,9-dien-2-one
PubChem CID118236023
Molecular FormulaC19H34O7
Molecular Weight374.47 g/mol
Exact Mass374.23
IUPAC Name(5E)-3-[(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-6,10-dimethylundeca-5,9-dien-2-one
SMILESCC(=O)C(C/C=C(\C)CCC=C(C)C)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C19H34O7/c1-11(2)6-5-7-12(3)8-9-14(13(4)21)16(23)18(25)19(26)17(24)15(22)10-20/h6,8,14-20,22-26H,5,7,9-10H2,1-4H3/b12-8+/t14?,15-,16?,17-,18+,19+/m1/s1
InChIKeyAYFODYSUWAGVDC-APMYHUDJSA-N
XLogP0.07
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 50.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-6,10-dimethylundeca-5,9-dien-2-one?
The IUPAC name of (5E)-3-[(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-6,10-dimethylundeca-5,9-dien-2-one (CID 118236023) is (5E)-3-[(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-6,10-dimethylundeca-5,9-dien-2-one.
What is the SMILES notation for (5E)-3-[(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-6,10-dimethylundeca-5,9-dien-2-one?
The canonical SMILES for (5E)-3-[(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-6,10-dimethylundeca-5,9-dien-2-one is CC(=O)C(C/C=C(\C)CCC=C(C)C)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (5E)-3-[(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-6,10-dimethylundeca-5,9-dien-2-one?
The InChIKey is AYFODYSUWAGVDC-APMYHUDJSA-N. The full InChI is InChI=1S/C19H34O7/c1-11(2)6-5-7-12(3)8-9-14(13(4)21)16(23)18(25)19(26)17(24)15(22)10-20/h6,8,14-20,22-26H,5,7,9-10H2,1-4H3/b12-8+/t14?,15-,16?,17-,18+,19+/m1/s1.
What are the key properties of (5E)-3-[(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-6,10-dimethylundeca-5,9-dien-2-one?
(5E)-3-[(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-6,10-dimethylundeca-5,9-dien-2-one has a molecular weight of 374.47 g/mol, XLogP of 0.07, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]-6,10-dimethylundeca-5,9-dien-2-one is sourced from PubChem (CID 118236023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).