(4S,5R)-5-[(2S,5S,6R)-2,5-dihydroxy-2,6-dimethyloct-7-enyl]-4-ethenyloxolan-2-one

C16H26O4 — CID 102174103

IUPAC(4S,5R)-5-[(2S,5S,6R)-2,5-dihydroxy-2,6-dimethyloct-7-enyl]-4-ethenyloxolan-2-one
SMILESC=C[C@@H](C)[C@@H](O)CC[C@](C)(O)C[C@H]1OC(=O)C[C@H]1C=C
InChIInChI=1S/C16H26O4/c1-5-11(3)13(17)7-8-16(4,19)10-14-12(6-2)9-15(18)20-14/h5-6,11-14,17,19H,1-2,7-10H2,3-4H3/t11-,12-,13+,14-,16+/m1/s1
InChIKeyWSINXVGGGXFHEZ-SSZWKKLZSA-N
MW282.38 g/mol
LogP2.21
Rot. Bonds8

About (4S,5R)-5-[(2S,5S,6R)-2,5-dihydroxy-2,6-dimethyloct-7-enyl]-4-ethenyloxolan-2-one

(4S,5R)-5-[(2S,5S,6R)-2,5-dihydroxy-2,6-dimethyloct-7-enyl]-4-ethenyloxolan-2-one (PubChem CID 102174103) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (4S,5R)-5-[(2S,5S,6R)-2,5-dihydroxy-2,6-dimethyloct-7-enyl]-4-ethenyloxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[(2S,5S,6R)-2,5-dihydroxy-2,6-dimethyloct-7-enyl]-4-ethenyloxolan-2-one
PubChem CID102174103
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(4S,5R)-5-[(2S,5S,6R)-2,5-dihydroxy-2,6-dimethyloct-7-enyl]-4-ethenyloxolan-2-one
SMILESC=C[C@@H](C)[C@@H](O)CC[C@](C)(O)C[C@H]1OC(=O)C[C@H]1C=C
InChIInChI=1S/C16H26O4/c1-5-11(3)13(17)7-8-16(4,19)10-14-12(6-2)9-15(18)20-14/h5-6,11-14,17,19H,1-2,7-10H2,3-4H3/t11-,12-,13+,14-,16+/m1/s1
InChIKeyWSINXVGGGXFHEZ-SSZWKKLZSA-N
XLogP2.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,5R)-5-[(2S,5S,6R)-2,5-dihydroxy-2,6-dimethyloct-7-enyl]-4-ethenyloxolan-2-one with MolForge

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Related Compounds

Hydroxypelenolide
CID 131752028
Rubrenolide
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amphiasterin B1
CID 44418803
(3R)-3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butanoic acid
CID 162966177
(3S,3aS,6E,9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-2-one
CID 68344591
amphiasterin B2
CID 44418801
(4R,5R)-4-ethenyl-5-tridecyloxolan-2-one
CID 53355543
(4R,5R)-4-ethenyl-5-nonyloxolan-2-one
CID 102462794
Amphidinolide T4
CID 10070902
(3R,3aS,6E,9R,10S,11aR)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-2-one
CID 101808627
(3R,3aS,4R,6S,9E,11aS)-4-hydroxy-3,6,10-trimethyl-3,3a,4,5,6,8,11,11a-octahydrocyclodeca[b]furan-2,7-dione
CID 162958719
(3R,3aR,4S,10S,11aR)-4-hydroxy-3,6,10-trimethyl-3,3a,4,5,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione
CID 162982663

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(2S,5S,6R)-2,5-dihydroxy-2,6-dimethyloct-7-enyl]-4-ethenyloxolan-2-one?
The IUPAC name of (4S,5R)-5-[(2S,5S,6R)-2,5-dihydroxy-2,6-dimethyloct-7-enyl]-4-ethenyloxolan-2-one (CID 102174103) is (4S,5R)-5-[(2S,5S,6R)-2,5-dihydroxy-2,6-dimethyloct-7-enyl]-4-ethenyloxolan-2-one.
What is the SMILES notation for (4S,5R)-5-[(2S,5S,6R)-2,5-dihydroxy-2,6-dimethyloct-7-enyl]-4-ethenyloxolan-2-one?
The canonical SMILES for (4S,5R)-5-[(2S,5S,6R)-2,5-dihydroxy-2,6-dimethyloct-7-enyl]-4-ethenyloxolan-2-one is C=C[C@@H](C)[C@@H](O)CC[C@](C)(O)C[C@H]1OC(=O)C[C@H]1C=C.
What is the InChIKey of (4S,5R)-5-[(2S,5S,6R)-2,5-dihydroxy-2,6-dimethyloct-7-enyl]-4-ethenyloxolan-2-one?
The InChIKey is WSINXVGGGXFHEZ-SSZWKKLZSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-11(3)13(17)7-8-16(4,19)10-14-12(6-2)9-15(18)20-14/h5-6,11-14,17,19H,1-2,7-10H2,3-4H3/t11-,12-,13+,14-,16+/m1/s1.
What are the key properties of (4S,5R)-5-[(2S,5S,6R)-2,5-dihydroxy-2,6-dimethyloct-7-enyl]-4-ethenyloxolan-2-one?
(4S,5R)-5-[(2S,5S,6R)-2,5-dihydroxy-2,6-dimethyloct-7-enyl]-4-ethenyloxolan-2-one has a molecular weight of 282.38 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(2S,5S,6R)-2,5-dihydroxy-2,6-dimethyloct-7-enyl]-4-ethenyloxolan-2-one is sourced from PubChem (CID 102174103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).