methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate

C40H72O8 — CID 158069393

IUPACmethyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
SMILESCCCCCCCC[C@@H]1C(=O)O[C@H]1CCCCCCCC(=O)OC.CCCCCCCC[C@H]1OC(=O)[C@@H]1CCCCCCCC(=O)OC
InChIInChI=1S/2C20H36O4/c1-3-4-5-6-9-12-15-18-17(20(22)24-18)14-11-8-7-10-13-16-19(21)23-2;1-3-4-5-6-8-11-14-17-18(24-20(17)22)15-12-9-7-10-13-16-19(21)23-2/h2*17-18H,3-16H2,1-2H3/t2*17-,18-/m10/s1
InChIKeyFLQHAFQUXFBEPU-PTQCACIQSA-N
MW681.01 g/mol
LogP10.36
Rot. Bonds30

About methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate

methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate (PubChem CID 158069393) has the molecular formula C40H72O8 and a molecular weight of 681.01 g/mol. Its IUPAC name is methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
PubChem CID158069393
Molecular FormulaC40H72O8
Molecular Weight681.01 g/mol
Exact Mass680.52
IUPAC Namemethyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
SMILESCCCCCCCC[C@@H]1C(=O)O[C@H]1CCCCCCCC(=O)OC.CCCCCCCC[C@H]1OC(=O)[C@@H]1CCCCCCCC(=O)OC
InChIInChI=1S/2C20H36O4/c1-3-4-5-6-9-12-15-18-17(20(22)24-18)14-11-8-7-10-13-16-19(21)23-2;1-3-4-5-6-8-11-14-17-18(24-20(17)22)15-12-9-7-10-13-16-19(21)23-2/h2*17-18H,3-16H2,1-2H3/t2*17-,18-/m10/s1
InChIKeyFLQHAFQUXFBEPU-PTQCACIQSA-N
XLogP10.36
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.01
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Analyze methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
CID 158480835
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate
CID 10883125
(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
CID 158289159
(3S,4S)-3-pentyl-4-propyloxetan-2-one
CID 86576801
methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate
CID 176754923
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate
CID 54236955
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate?
The IUPAC name of methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate (CID 158069393) is methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate.
What is the SMILES notation for methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate?
The canonical SMILES for methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate is CCCCCCCC[C@@H]1C(=O)O[C@H]1CCCCCCCC(=O)OC.CCCCCCCC[C@H]1OC(=O)[C@@H]1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate?
The InChIKey is FLQHAFQUXFBEPU-PTQCACIQSA-N. The full InChI is InChI=1S/2C20H36O4/c1-3-4-5-6-9-12-15-18-17(20(22)24-18)14-11-8-7-10-13-16-19(21)23-2;1-3-4-5-6-8-11-14-17-18(24-20(17)22)15-12-9-7-10-13-16-19(21)23-2/h2*17-18H,3-16H2,1-2H3/t2*17-,18-/m10/s1.
What are the key properties of methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate?
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate has a molecular weight of 681.01 g/mol, XLogP of 10.36, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate is sourced from PubChem (CID 158069393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).