(2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one

C15H26O4 — CID 102134456

IUPAC(2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESCCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C\CC[C@@H]1O
InChIInChI=1S/C15H26O4/c1-3-4-5-10-14-13(17)9-7-6-8-12(16)11(2)15(18)19-14/h6,8,11-14,16-17H,3-5,7,9-10H2,1-2H3/b8-6-/t11-,12-,13+,14-/m1/s1
InChIKeyKLJUONGZMIGRSR-JOROPEEXSA-N
MW270.37 g/mol
LogP2.19
Rot. Bonds4

About (2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one

(2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one (PubChem CID 102134456) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one
PubChem CID102134456
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one
SMILESCCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C\CC[C@@H]1O
InChIInChI=1S/C15H26O4/c1-3-4-5-10-14-13(17)9-7-6-8-12(16)11(2)15(18)19-14/h6,8,11-14,16-17H,3-5,7,9-10H2,1-2H3/b8-6-/t11-,12-,13+,14-/m1/s1
InChIKeyKLJUONGZMIGRSR-JOROPEEXSA-N
XLogP2.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,6Z,8R,9R)-8-hydroxy-9-methyl-10-oxo-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-3-yl] acetate
CID 139587148
5-[(2R,3S,6E,8R,9R)-3,8-dihydroxy-9-methyl-10-oxo-2,3,4,5,8,9-hexahydrooxecin-2-yl]pentyl acetate
CID 53307523
(2R,3S,4S,5Z,9S)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 139583715
4-butyl-3-methyloxetan-2-one
CID 173294472
(4S,5R)-5-heptyl-4-hydroxyoxolan-2-one
CID 102399491
(2R,6Z,9R)-8-[(4-methoxyphenyl)methoxy]-9-methyl-2-pentyl-3-phenylmethoxy-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 177491474
3,4-dihydroxy-5-tricosyloxolan-2-one
CID 78384597
(3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one
CID 158137059
3-butyl-6,7-dihydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 121015643
(3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one
CID 10752571
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
(1R,2R)-2-butylcyclohex-3-en-1-ol
CID 11205888

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one (CID 102134456) is (2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one is CCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)/C=C\CC[C@@H]1O.
What is the InChIKey of (2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
The InChIKey is KLJUONGZMIGRSR-JOROPEEXSA-N. The full InChI is InChI=1S/C15H26O4/c1-3-4-5-10-14-13(17)9-7-6-8-12(16)11(2)15(18)19-14/h6,8,11-14,16-17H,3-5,7,9-10H2,1-2H3/b8-6-/t11-,12-,13+,14-/m1/s1.
What are the key properties of (2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one?
(2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one has a molecular weight of 270.37 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6Z,8R,9R)-3,8-dihydroxy-9-methyl-2-pentyl-2,3,4,5,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 102134456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).