(5S)-5-[(1R,4E,6S,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one

C22H32O5 — CID 54669792

IUPAC(5S)-5-[(1R,4E,6S,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one
SMILESC/C(=C\[C@@H](O)C/C(C)=C/CCc1ccoc1)CC[C@@H](O)[C@]1(C)CCC(=O)O1
InChIInChI=1S/C22H32O5/c1-16(5-4-6-18-10-12-26-15-18)13-19(23)14-17(2)7-8-20(24)22(3)11-9-21(25)27-22/h5,10,12,14-15,19-20,23-24H,4,6-9,11,13H2,1-3H3/b16-5+,17-14+/t19-,20+,22-/m0/s1
InChIKeyRUOCTYFLHGRTMP-LKYGDWGJSA-N
MW376.49 g/mol
LogP4.09
Rot. Bonds10

About (5S)-5-[(1R,4E,6S,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one

(5S)-5-[(1R,4E,6S,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one (PubChem CID 54669792) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (5S)-5-[(1R,4E,6S,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(1R,4E,6S,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one
PubChem CID54669792
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(5S)-5-[(1R,4E,6S,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one
SMILESC/C(=C\[C@@H](O)C/C(C)=C/CCc1ccoc1)CC[C@@H](O)[C@]1(C)CCC(=O)O1
InChIInChI=1S/C22H32O5/c1-16(5-4-6-18-10-12-26-15-18)13-19(23)14-17(2)7-8-20(24)22(3)11-9-21(25)27-22/h5,10,12,14-15,19-20,23-24H,4,6-9,11,13H2,1-3H3/b16-5+,17-14+/t19-,20+,22-/m0/s1
InChIKeyRUOCTYFLHGRTMP-LKYGDWGJSA-N
XLogP4.09
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (5S)-5-[(1R,4E,6S,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one?
The IUPAC name of (5S)-5-[(1R,4E,6S,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one (CID 54669792) is (5S)-5-[(1R,4E,6S,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one.
What is the SMILES notation for (5S)-5-[(1R,4E,6S,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one?
The canonical SMILES for (5S)-5-[(1R,4E,6S,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one is C/C(=C\[C@@H](O)C/C(C)=C/CCc1ccoc1)CC[C@@H](O)[C@]1(C)CCC(=O)O1.
What is the InChIKey of (5S)-5-[(1R,4E,6S,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one?
The InChIKey is RUOCTYFLHGRTMP-LKYGDWGJSA-N. The full InChI is InChI=1S/C22H32O5/c1-16(5-4-6-18-10-12-26-15-18)13-19(23)14-17(2)7-8-20(24)22(3)11-9-21(25)27-22/h5,10,12,14-15,19-20,23-24H,4,6-9,11,13H2,1-3H3/b16-5+,17-14+/t19-,20+,22-/m0/s1.
What are the key properties of (5S)-5-[(1R,4E,6S,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one?
(5S)-5-[(1R,4E,6S,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one has a molecular weight of 376.49 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R,4E,6S,8E)-11-(furan-3-yl)-1,6-dihydroxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one is sourced from PubChem (CID 54669792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).