(4S,8S)-1-(furan-3-yl)-9-hydroxy-4,8-dimethylnonane-1,6-dione

C15H22O4 — CID 166633921

IUPAC(4S,8S)-1-(furan-3-yl)-9-hydroxy-4,8-dimethylnonane-1,6-dione
SMILESC[C@H](CO)CC(=O)C[C@@H](C)CCC(=O)c1ccoc1
InChIInChI=1S/C15H22O4/c1-11(7-14(17)8-12(2)9-16)3-4-15(18)13-5-6-19-10-13/h5-6,10-12,16H,3-4,7-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyKRWGQVVWUHMJCS-RYUDHWBXSA-N
MW266.34 g/mol
LogP2.86
Rot. Bonds9

About (4S,8S)-1-(furan-3-yl)-9-hydroxy-4,8-dimethylnonane-1,6-dione

(4S,8S)-1-(furan-3-yl)-9-hydroxy-4,8-dimethylnonane-1,6-dione (PubChem CID 166633921) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (4S,8S)-1-(furan-3-yl)-9-hydroxy-4,8-dimethylnonane-1,6-dione.

Molecular Properties

Compound Name(4S,8S)-1-(furan-3-yl)-9-hydroxy-4,8-dimethylnonane-1,6-dione
PubChem CID166633921
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(4S,8S)-1-(furan-3-yl)-9-hydroxy-4,8-dimethylnonane-1,6-dione
SMILESC[C@H](CO)CC(=O)C[C@@H](C)CCC(=O)c1ccoc1
InChIInChI=1S/C15H22O4/c1-11(7-14(17)8-12(2)9-16)3-4-15(18)13-5-6-19-10-13/h5-6,10-12,16H,3-4,7-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyKRWGQVVWUHMJCS-RYUDHWBXSA-N
XLogP2.86
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,8S)-1-(furan-3-yl)-9-hydroxy-4,8-dimethylnonane-1,6-dione?
The IUPAC name of (4S,8S)-1-(furan-3-yl)-9-hydroxy-4,8-dimethylnonane-1,6-dione (CID 166633921) is (4S,8S)-1-(furan-3-yl)-9-hydroxy-4,8-dimethylnonane-1,6-dione.
What is the SMILES notation for (4S,8S)-1-(furan-3-yl)-9-hydroxy-4,8-dimethylnonane-1,6-dione?
The canonical SMILES for (4S,8S)-1-(furan-3-yl)-9-hydroxy-4,8-dimethylnonane-1,6-dione is C[C@H](CO)CC(=O)C[C@@H](C)CCC(=O)c1ccoc1.
What is the InChIKey of (4S,8S)-1-(furan-3-yl)-9-hydroxy-4,8-dimethylnonane-1,6-dione?
The InChIKey is KRWGQVVWUHMJCS-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H22O4/c1-11(7-14(17)8-12(2)9-16)3-4-15(18)13-5-6-19-10-13/h5-6,10-12,16H,3-4,7-9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (4S,8S)-1-(furan-3-yl)-9-hydroxy-4,8-dimethylnonane-1,6-dione?
(4S,8S)-1-(furan-3-yl)-9-hydroxy-4,8-dimethylnonane-1,6-dione has a molecular weight of 266.34 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-1-(furan-3-yl)-9-hydroxy-4,8-dimethylnonane-1,6-dione is sourced from PubChem (CID 166633921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).