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

C39H72O7 — CID 158480835

IUPACmethyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
SMILESCCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OC.CCCCCCCC[C@H]1OC(=O)[C@@H]1CCCCCCCC(=O)OC
InChIInChI=1S/C20H36O4.C19H36O3/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(22-17)15-12-9-7-10-13-16-19(20)21-2/h17-18H,3-16H2,1-2H3;17-18H,3-16H2,1-2H3/t2*17-,18-/m10/s1
InChIKeyHHMSAYZYJOGSLB-PTQCACIQSA-N
MW653.00 g/mol
LogP10.59
Rot. Bonds30

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

methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate (PubChem CID 158480835) has the molecular formula C39H72O7 and a molecular weight of 653.00 g/mol. Its IUPAC name is methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
PubChem CID158480835
Molecular FormulaC39H72O7
Molecular Weight653.00 g/mol
Exact Mass652.53
IUPAC Namemethyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
SMILESCCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OC.CCCCCCCC[C@H]1OC(=O)[C@@H]1CCCCCCCC(=O)OC
InChIInChI=1S/C20H36O4.C19H36O3/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(22-17)15-12-9-7-10-13-16-19(20)21-2/h17-18H,3-16H2,1-2H3;17-18H,3-16H2,1-2H3/t2*17-,18-/m10/s1
InChIKeyHHMSAYZYJOGSLB-PTQCACIQSA-N
XLogP10.59
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.00
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

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Related Compounds

methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate
CID 10883125
methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate
CID 53309116
methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate
CID 11976908
(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 13-(3-pentyloxiran-2-yl)-5-trimethylsilyloxytridecanoate
CID 91696955
9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate?
The IUPAC name of methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate (CID 158480835) is methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate.
What is the SMILES notation for methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate?
The canonical SMILES for methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate is CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)OC.CCCCCCCC[C@H]1OC(=O)[C@@H]1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate?
The InChIKey is HHMSAYZYJOGSLB-PTQCACIQSA-N. The full InChI is InChI=1S/C20H36O4.C19H36O3/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(22-17)15-12-9-7-10-13-16-19(20)21-2/h17-18H,3-16H2,1-2H3;17-18H,3-16H2,1-2H3/t2*17-,18-/m10/s1.
What are the key properties of methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate?
methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate has a molecular weight of 653.00 g/mol, XLogP of 10.59, 30 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate is sourced from PubChem (CID 158480835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).