(2R,5S)-2-[(1R)-1-(methoxymethoxy)pent-4-ynyl]-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolane

C26H48O5 — CID 11224466

IUPAC(2R,5S)-2-[(1R)-1-(methoxymethoxy)pent-4-ynyl]-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolane
SMILESC#CCC[C@@H](OCOC)[C@H]1CC[C@@H]([C@H](CCCCCCCCCCCC)OCOC)O1
InChIInChI=1S/C26H48O5/c1-5-7-9-10-11-12-13-14-15-16-18-24(30-22-28-4)26-20-19-25(31-26)23(17-8-6-2)29-21-27-3/h2,23-26H,5,7-22H2,1,3-4H3/t23-,24+,25-,26+/m1/s1
InChIKeyMWAYVJKZVXSPDA-ZJSPYRCASA-N
MW440.67 g/mol
LogP6.24
Rot. Bonds21

About (2R,5S)-2-[(1R)-1-(methoxymethoxy)pent-4-ynyl]-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolane

(2R,5S)-2-[(1R)-1-(methoxymethoxy)pent-4-ynyl]-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolane (PubChem CID 11224466) has the molecular formula C26H48O5 and a molecular weight of 440.67 g/mol. Its IUPAC name is (2R,5S)-2-[(1R)-1-(methoxymethoxy)pent-4-ynyl]-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolane.

Molecular Properties

Compound Name(2R,5S)-2-[(1R)-1-(methoxymethoxy)pent-4-ynyl]-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolane
PubChem CID11224466
Molecular FormulaC26H48O5
Molecular Weight440.67 g/mol
Exact Mass440.35
IUPAC Name(2R,5S)-2-[(1R)-1-(methoxymethoxy)pent-4-ynyl]-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolane
SMILESC#CCC[C@@H](OCOC)[C@H]1CC[C@@H]([C@H](CCCCCCCCCCCC)OCOC)O1
InChIInChI=1S/C26H48O5/c1-5-7-9-10-11-12-13-14-15-16-18-24(30-22-28-4)26-20-19-25(31-26)23(17-8-6-2)29-21-27-3/h2,23-26H,5,7-22H2,1,3-4H3/t23-,24+,25-,26+/m1/s1
InChIKeyMWAYVJKZVXSPDA-ZJSPYRCASA-N
XLogP6.24
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.24
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,6R)-2-dodecyl-3-(methoxymethoxy)-6-[(1R)-1-(methoxymethoxy)but-3-ynyl]oxane
CID 24808907
1-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]prop-2-yn-1-ol
CID 100939736
2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane
CID 134885169
(4R)-4-[(7R)-7-(methoxymethoxy)-7-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]hept-3-ynyl]-2,2-dimethyl-1,3-dioxolane
CID 134976589
(2R,5R)-2-[(1R)-1-(methoxymethoxy)tridecyl]-5-[(2R)-oxiran-2-yl]oxolane
CID 10893656
(4S,5S)-4-heptyl-2,2-dimethyl-5-(prop-2-ynyl)-1,3-dioxolane
CID 11020974
5-(1,3-Dioxolan-2-yl)-8-pent-4-ynyl-1,4-dioxocane
CID 22756292
(4R,5R)-4-heptyl-2,2-dimethyl-5-(prop-2-ynyl)-1,3-dioxolane
CID 56594809
2-Heptyl-2-(oct-7-YN-1-YL)-1,3-dioxolane
CID 57412166
(4R,5R)-4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
CID 58560663
4-Heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
CID 75166181
4-Heptyl-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxolane
CID 76371049

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[(1R)-1-(methoxymethoxy)pent-4-ynyl]-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolane?
The IUPAC name of (2R,5S)-2-[(1R)-1-(methoxymethoxy)pent-4-ynyl]-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolane (CID 11224466) is (2R,5S)-2-[(1R)-1-(methoxymethoxy)pent-4-ynyl]-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolane.
What is the SMILES notation for (2R,5S)-2-[(1R)-1-(methoxymethoxy)pent-4-ynyl]-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolane?
The canonical SMILES for (2R,5S)-2-[(1R)-1-(methoxymethoxy)pent-4-ynyl]-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolane is C#CCC[C@@H](OCOC)[C@H]1CC[C@@H]([C@H](CCCCCCCCCCCC)OCOC)O1.
What is the InChIKey of (2R,5S)-2-[(1R)-1-(methoxymethoxy)pent-4-ynyl]-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolane?
The InChIKey is MWAYVJKZVXSPDA-ZJSPYRCASA-N. The full InChI is InChI=1S/C26H48O5/c1-5-7-9-10-11-12-13-14-15-16-18-24(30-22-28-4)26-20-19-25(31-26)23(17-8-6-2)29-21-27-3/h2,23-26H,5,7-22H2,1,3-4H3/t23-,24+,25-,26+/m1/s1.
What are the key properties of (2R,5S)-2-[(1R)-1-(methoxymethoxy)pent-4-ynyl]-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolane?
(2R,5S)-2-[(1R)-1-(methoxymethoxy)pent-4-ynyl]-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolane has a molecular weight of 440.67 g/mol, XLogP of 6.24, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[(1R)-1-(methoxymethoxy)pent-4-ynyl]-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolane is sourced from PubChem (CID 11224466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).