(3Z,6R)-3-[(E,4R,8S,9R,10S)-1,9-dihydroxy-8-(hydroxymethyl)-4,10-dimethyldodec-6-enylidene]-6-methyloxane-2,4-dione

C21H34O6 — CID 54686717

IUPAC(3Z,6R)-3-[(E,4R,8S,9R,10S)-1,9-dihydroxy-8-(hydroxymethyl)-4,10-dimethyldodec-6-enylidene]-6-methyloxane-2,4-dione
SMILESCC[C@H](C)[C@@H](O)[C@@H](/C=C/C[C@H](C)CC/C(O)=C1\C(=O)C[C@@H](C)OC1=O)CO
InChIInChI=1S/C21H34O6/c1-5-14(3)20(25)16(12-22)8-6-7-13(2)9-10-17(23)19-18(24)11-15(4)27-21(19)26/h6,8,13-16,20,22-23,25H,5,7,9-12H2,1-4H3/b8-6+,19-17-/t13-,14-,15+,16-,20+/m0/s1
InChIKeyXXENLLVGEXIITF-LAIQGSQRSA-N
MW382.50 g/mol
LogP3.08
Rot. Bonds10

About (3Z,6R)-3-[(E,4R,8S,9R,10S)-1,9-dihydroxy-8-(hydroxymethyl)-4,10-dimethyldodec-6-enylidene]-6-methyloxane-2,4-dione

(3Z,6R)-3-[(E,4R,8S,9R,10S)-1,9-dihydroxy-8-(hydroxymethyl)-4,10-dimethyldodec-6-enylidene]-6-methyloxane-2,4-dione (PubChem CID 54686717) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is (3Z,6R)-3-[(E,4R,8S,9R,10S)-1,9-dihydroxy-8-(hydroxymethyl)-4,10-dimethyldodec-6-enylidene]-6-methyloxane-2,4-dione.

Molecular Properties

Compound Name(3Z,6R)-3-[(E,4R,8S,9R,10S)-1,9-dihydroxy-8-(hydroxymethyl)-4,10-dimethyldodec-6-enylidene]-6-methyloxane-2,4-dione
PubChem CID54686717
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name(3Z,6R)-3-[(E,4R,8S,9R,10S)-1,9-dihydroxy-8-(hydroxymethyl)-4,10-dimethyldodec-6-enylidene]-6-methyloxane-2,4-dione
SMILESCC[C@H](C)[C@@H](O)[C@@H](/C=C/C[C@H](C)CC/C(O)=C1\C(=O)C[C@@H](C)OC1=O)CO
InChIInChI=1S/C21H34O6/c1-5-14(3)20(25)16(12-22)8-6-7-13(2)9-10-17(23)19-18(24)11-15(4)27-21(19)26/h6,8,13-16,20,22-23,25H,5,7,9-12H2,1-4H3/b8-6+,19-17-/t13-,14-,15+,16-,20+/m0/s1
InChIKeyXXENLLVGEXIITF-LAIQGSQRSA-N
XLogP3.08
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,6R)-3-[(E,4R,8S,9R,10S)-1,9-dihydroxy-8-(hydroxymethyl)-4,10-dimethyldodec-6-enylidene]-6-methyloxane-2,4-dione?
The IUPAC name of (3Z,6R)-3-[(E,4R,8S,9R,10S)-1,9-dihydroxy-8-(hydroxymethyl)-4,10-dimethyldodec-6-enylidene]-6-methyloxane-2,4-dione (CID 54686717) is (3Z,6R)-3-[(E,4R,8S,9R,10S)-1,9-dihydroxy-8-(hydroxymethyl)-4,10-dimethyldodec-6-enylidene]-6-methyloxane-2,4-dione.
What is the SMILES notation for (3Z,6R)-3-[(E,4R,8S,9R,10S)-1,9-dihydroxy-8-(hydroxymethyl)-4,10-dimethyldodec-6-enylidene]-6-methyloxane-2,4-dione?
The canonical SMILES for (3Z,6R)-3-[(E,4R,8S,9R,10S)-1,9-dihydroxy-8-(hydroxymethyl)-4,10-dimethyldodec-6-enylidene]-6-methyloxane-2,4-dione is CC[C@H](C)[C@@H](O)[C@@H](/C=C/C[C@H](C)CC/C(O)=C1\C(=O)C[C@@H](C)OC1=O)CO.
What is the InChIKey of (3Z,6R)-3-[(E,4R,8S,9R,10S)-1,9-dihydroxy-8-(hydroxymethyl)-4,10-dimethyldodec-6-enylidene]-6-methyloxane-2,4-dione?
The InChIKey is XXENLLVGEXIITF-LAIQGSQRSA-N. The full InChI is InChI=1S/C21H34O6/c1-5-14(3)20(25)16(12-22)8-6-7-13(2)9-10-17(23)19-18(24)11-15(4)27-21(19)26/h6,8,13-16,20,22-23,25H,5,7,9-12H2,1-4H3/b8-6+,19-17-/t13-,14-,15+,16-,20+/m0/s1.
What are the key properties of (3Z,6R)-3-[(E,4R,8S,9R,10S)-1,9-dihydroxy-8-(hydroxymethyl)-4,10-dimethyldodec-6-enylidene]-6-methyloxane-2,4-dione?
(3Z,6R)-3-[(E,4R,8S,9R,10S)-1,9-dihydroxy-8-(hydroxymethyl)-4,10-dimethyldodec-6-enylidene]-6-methyloxane-2,4-dione has a molecular weight of 382.50 g/mol, XLogP of 3.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6R)-3-[(E,4R,8S,9R,10S)-1,9-dihydroxy-8-(hydroxymethyl)-4,10-dimethyldodec-6-enylidene]-6-methyloxane-2,4-dione is sourced from PubChem (CID 54686717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).