2-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-2H-furan-5-one

C25H44O5 — CID 135016298

IUPAC2-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-2H-furan-5-one
SMILESCCCCCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H](C2C=CC(=O)O2)O1
InChIInChI=1S/C25H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28-20-27-2)22-16-17-23(29-22)24-18-19-25(26)30-24/h18-19,21-24H,3-17,20H2,1-2H3/t21-,22+,23+,24?/m0/s1
InChIKeyZMQZOQBURHDCFH-DVZSQSHLSA-N
MW424.62 g/mol
LogP6.10
Rot. Bonds18

About 2-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-2H-furan-5-one

2-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-2H-furan-5-one (PubChem CID 135016298) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is 2-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-2H-furan-5-one.

Molecular Properties

Compound Name2-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-2H-furan-5-one
PubChem CID135016298
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Name2-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-2H-furan-5-one
SMILESCCCCCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H](C2C=CC(=O)O2)O1
InChIInChI=1S/C25H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28-20-27-2)22-16-17-23(29-22)24-18-19-25(26)30-24/h18-19,21-24H,3-17,20H2,1-2H3/t21-,22+,23+,24?/m0/s1
InChIKeyZMQZOQBURHDCFH-DVZSQSHLSA-N
XLogP6.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
CID 11023795
(E)-3-[(4S,5S)-5-[(10R)-10-hydroxyundecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 10382771
(2S,5R)-2-[(E,1S)-1-(methoxymethoxy)but-2-enyl]-5-[(2R,5S)-5-[(E,1S)-1-(methoxymethoxy)but-2-enyl]oxolan-2-yl]oxolane
CID 10619170
ethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate
CID 10714243
(2R)-2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydropyran-6-one
CID 11288689
(1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one
CID 11336816
(1R,2E,6R,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 13877147
(1S,2E,6S,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 53362621
ethyl (E,4S)-4-(methoxymethoxy)tridec-2-enoate
CID 56650371
ethyl (Z)-3-[(4S,5S)-5-[(6S)-6-hydroxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 56838095
methyl (2Z)-2-(2,5-dihexyl-1,3-dioxolan-4-ylidene)acetate
CID 101153858
ethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134836462

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-2H-furan-5-one?
The IUPAC name of 2-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-2H-furan-5-one (CID 135016298) is 2-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-2H-furan-5-one.
What is the SMILES notation for 2-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-2H-furan-5-one?
The canonical SMILES for 2-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-2H-furan-5-one is CCCCCCCCCCCCCC[C@H](OCOC)[C@H]1CC[C@H](C2C=CC(=O)O2)O1.
What is the InChIKey of 2-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-2H-furan-5-one?
The InChIKey is ZMQZOQBURHDCFH-DVZSQSHLSA-N. The full InChI is InChI=1S/C25H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28-20-27-2)22-16-17-23(29-22)24-18-19-25(26)30-24/h18-19,21-24H,3-17,20H2,1-2H3/t21-,22+,23+,24?/m0/s1.
What are the key properties of 2-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-2H-furan-5-one?
2-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-2H-furan-5-one has a molecular weight of 424.62 g/mol, XLogP of 6.10, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-2H-furan-5-one is sourced from PubChem (CID 135016298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).