(4S,5S)-5-[(E,1R,2R,6R,7S)-1,7-dihydroxy-2,6-dimethyloct-4-enyl]-4-hydroxyoxolan-2-one

C14H24O5 — CID 53465503

IUPAC(4S,5S)-5-[(E,1R,2R,6R,7S)-1,7-dihydroxy-2,6-dimethyloct-4-enyl]-4-hydroxyoxolan-2-one
SMILESC[C@H](O)[C@H](C)/C=C/C[C@@H](C)[C@@H](O)[C@H]1OC(=O)C[C@@H]1O
InChIInChI=1S/C14H24O5/c1-8(10(3)15)5-4-6-9(2)13(18)14-11(16)7-12(17)19-14/h4-5,8-11,13-16,18H,6-7H2,1-3H3/b5-4+/t8-,9-,10+,11+,13-,14+/m1/s1
InChIKeyAKVNYEYIRKXNJP-JZTXUPKOSA-N
MW272.34 g/mol
LogP0.62
Rot. Bonds6

About (4S,5S)-5-[(E,1R,2R,6R,7S)-1,7-dihydroxy-2,6-dimethyloct-4-enyl]-4-hydroxyoxolan-2-one

(4S,5S)-5-[(E,1R,2R,6R,7S)-1,7-dihydroxy-2,6-dimethyloct-4-enyl]-4-hydroxyoxolan-2-one (PubChem CID 53465503) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is (4S,5S)-5-[(E,1R,2R,6R,7S)-1,7-dihydroxy-2,6-dimethyloct-4-enyl]-4-hydroxyoxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-5-[(E,1R,2R,6R,7S)-1,7-dihydroxy-2,6-dimethyloct-4-enyl]-4-hydroxyoxolan-2-one
PubChem CID53465503
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name(4S,5S)-5-[(E,1R,2R,6R,7S)-1,7-dihydroxy-2,6-dimethyloct-4-enyl]-4-hydroxyoxolan-2-one
SMILESC[C@H](O)[C@H](C)/C=C/C[C@@H](C)[C@@H](O)[C@H]1OC(=O)C[C@@H]1O
InChIInChI=1S/C14H24O5/c1-8(10(3)15)5-4-6-9(2)13(18)14-11(16)7-12(17)19-14/h4-5,8-11,13-16,18H,6-7H2,1-3H3/b5-4+/t8-,9-,10+,11+,13-,14+/m1/s1
InChIKeyAKVNYEYIRKXNJP-JZTXUPKOSA-N
XLogP0.62
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.62
H-Bond Donors ≤ 53
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 (4S,5S)-5-[(E,1R,2R,6R,7S)-1,7-dihydroxy-2,6-dimethyloct-4-enyl]-4-hydroxyoxolan-2-one?
The IUPAC name of (4S,5S)-5-[(E,1R,2R,6R,7S)-1,7-dihydroxy-2,6-dimethyloct-4-enyl]-4-hydroxyoxolan-2-one (CID 53465503) is (4S,5S)-5-[(E,1R,2R,6R,7S)-1,7-dihydroxy-2,6-dimethyloct-4-enyl]-4-hydroxyoxolan-2-one.
What is the SMILES notation for (4S,5S)-5-[(E,1R,2R,6R,7S)-1,7-dihydroxy-2,6-dimethyloct-4-enyl]-4-hydroxyoxolan-2-one?
The canonical SMILES for (4S,5S)-5-[(E,1R,2R,6R,7S)-1,7-dihydroxy-2,6-dimethyloct-4-enyl]-4-hydroxyoxolan-2-one is C[C@H](O)[C@H](C)/C=C/C[C@@H](C)[C@@H](O)[C@H]1OC(=O)C[C@@H]1O.
What is the InChIKey of (4S,5S)-5-[(E,1R,2R,6R,7S)-1,7-dihydroxy-2,6-dimethyloct-4-enyl]-4-hydroxyoxolan-2-one?
The InChIKey is AKVNYEYIRKXNJP-JZTXUPKOSA-N. The full InChI is InChI=1S/C14H24O5/c1-8(10(3)15)5-4-6-9(2)13(18)14-11(16)7-12(17)19-14/h4-5,8-11,13-16,18H,6-7H2,1-3H3/b5-4+/t8-,9-,10+,11+,13-,14+/m1/s1.
What are the key properties of (4S,5S)-5-[(E,1R,2R,6R,7S)-1,7-dihydroxy-2,6-dimethyloct-4-enyl]-4-hydroxyoxolan-2-one?
(4S,5S)-5-[(E,1R,2R,6R,7S)-1,7-dihydroxy-2,6-dimethyloct-4-enyl]-4-hydroxyoxolan-2-one has a molecular weight of 272.34 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[(E,1R,2R,6R,7S)-1,7-dihydroxy-2,6-dimethyloct-4-enyl]-4-hydroxyoxolan-2-one is sourced from PubChem (CID 53465503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).