methyl 7-[(2R,3S)-3-formyl-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate

C18H30O6 — CID 88808660

IUPACmethyl 7-[(2R,3S)-3-formyl-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate
SMILESCOC(=O)CCCCCC[C@]1(OC2CCCCO2)OCC[C@H]1C=O
InChIInChI=1S/C18H30O6/c1-21-16(20)8-4-2-3-6-11-18(15(14-19)10-13-23-18)24-17-9-5-7-12-22-17/h14-15,17H,2-13H2,1H3/t15-,17?,18+/m0/s1
InChIKeyDVMCTIUJLWRJAC-DKKDMOBXSA-N
MW342.43 g/mol
LogP2.97
Rot. Bonds10

About methyl 7-[(2R,3S)-3-formyl-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate

methyl 7-[(2R,3S)-3-formyl-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate (PubChem CID 88808660) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is methyl 7-[(2R,3S)-3-formyl-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2R,3S)-3-formyl-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate
PubChem CID88808660
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Namemethyl 7-[(2R,3S)-3-formyl-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate
SMILESCOC(=O)CCCCCC[C@]1(OC2CCCCO2)OCC[C@H]1C=O
InChIInChI=1S/C18H30O6/c1-21-16(20)8-4-2-3-6-11-18(15(14-19)10-13-23-18)24-17-9-5-7-12-22-17/h14-15,17H,2-13H2,1H3/t15-,17?,18+/m0/s1
InChIKeyDVMCTIUJLWRJAC-DKKDMOBXSA-N
XLogP2.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
methyl 7-[2-acetyloxy-2-(oxan-2-yloxy)-5-(2-oxoethyl)cyclopentyl]heptanoate
CID 19755869
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11729034
methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate
CID 10992948
methyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate
CID 88809047
methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 22806362
oxan-2-yl octanoate
CID 23405562
methyl (Z)-6-(oxan-2-yloxy)hex-4-enoate
CID 11310730
cyclopentanecarbaldehyde;methyl heptanoate
CID 143522930
methyl 1-(oxan-2-yloxy)cyclobutane-1-carboxylate
CID 169100738
methyl (Z)-4-(oxan-2-yl)but-3-enoate
CID 117267638
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R,3S)-3-formyl-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate?
The IUPAC name of methyl 7-[(2R,3S)-3-formyl-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate (CID 88808660) is methyl 7-[(2R,3S)-3-formyl-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate.
What is the SMILES notation for methyl 7-[(2R,3S)-3-formyl-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate?
The canonical SMILES for methyl 7-[(2R,3S)-3-formyl-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate is COC(=O)CCCCCC[C@]1(OC2CCCCO2)OCC[C@H]1C=O.
What is the InChIKey of methyl 7-[(2R,3S)-3-formyl-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate?
The InChIKey is DVMCTIUJLWRJAC-DKKDMOBXSA-N. The full InChI is InChI=1S/C18H30O6/c1-21-16(20)8-4-2-3-6-11-18(15(14-19)10-13-23-18)24-17-9-5-7-12-22-17/h14-15,17H,2-13H2,1H3/t15-,17?,18+/m0/s1.
What are the key properties of methyl 7-[(2R,3S)-3-formyl-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate?
methyl 7-[(2R,3S)-3-formyl-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate has a molecular weight of 342.43 g/mol, XLogP of 2.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R,3S)-3-formyl-2-(oxan-2-yloxy)oxolan-2-yl]heptanoate is sourced from PubChem (CID 88808660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).