(2R,5R)-2-[(1R)-1-(methoxymethoxy)tridecyl]-5-[(2R)-oxiran-2-yl]oxolane

C21H40O4 — CID 10893656

IUPAC(2R,5R)-2-[(1R)-1-(methoxymethoxy)tridecyl]-5-[(2R)-oxiran-2-yl]oxolane
SMILESCCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CO2)O1
InChIInChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-18(24-17-22-2)19-14-15-20(25-19)21-16-23-21/h18-21H,3-17H2,1-2H3/t18-,19-,20-,21-/m1/s1
InChIKeySAWNTJYTRDOJOO-XRXFAXGQSA-N
MW356.55 g/mol
LogP5.23
Rot. Bonds16

About (2R,5R)-2-[(1R)-1-(methoxymethoxy)tridecyl]-5-[(2R)-oxiran-2-yl]oxolane

(2R,5R)-2-[(1R)-1-(methoxymethoxy)tridecyl]-5-[(2R)-oxiran-2-yl]oxolane (PubChem CID 10893656) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is (2R,5R)-2-[(1R)-1-(methoxymethoxy)tridecyl]-5-[(2R)-oxiran-2-yl]oxolane.

Molecular Properties

Compound Name(2R,5R)-2-[(1R)-1-(methoxymethoxy)tridecyl]-5-[(2R)-oxiran-2-yl]oxolane
PubChem CID10893656
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name(2R,5R)-2-[(1R)-1-(methoxymethoxy)tridecyl]-5-[(2R)-oxiran-2-yl]oxolane
SMILESCCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CO2)O1
InChIInChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-18(24-17-22-2)19-14-15-20(25-19)21-16-23-21/h18-21H,3-17H2,1-2H3/t18-,19-,20-,21-/m1/s1
InChIKeySAWNTJYTRDOJOO-XRXFAXGQSA-N
XLogP5.23
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4R)-2,2-dimethyl-4-(octadecoxymethyl)-1,3-dioxolane
CID 10810105
2-[3-[(2R,3R)-3-ethyloxiran-2-yl]propyl]-2-methyl-1,3-dioxolane
CID 12010766
(4S)-2,2-Dimethyl-4-[(octadecyloxy)methyl]-1,3-dioxolane
CID 18600939
1,1,3,5,7,9,9-Heptaethoxynonane
CID 129810504
1,3-Dioxolane, 2,2-dimethyl-4-[(tetradecyloxy)methyl]-
CID 537380
1,3-Dioxolane, 2,2-dimethyl-4-[(octadecyloxy)methyl]-
CID 568294
4-[(Hexadecyloxy)methyl]-2,2-dimethyl-1,3-dioxolane
CID 13916251
4-{[(2-Ethoxyhexadecyl)oxy]methyl}-2,2-dimethyl-1,3-dioxolane
CID 21413951
(2R,5S)-2-[(1R)-1-(methoxymethoxy)pent-4-ynyl]-5-[(1S)-1-(methoxymethoxy)tridecyl]oxolane
CID 11224466
(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(2R,5R)-5-[(2R)-oxiran-2-yl]oxolan-2-yl]oxane
CID 11702127
1,1,3,5,7,9-Hexaethoxydecane
CID 129808465
1,1,3,5,7-Pentabutoxyoctane
CID 129808584

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[(1R)-1-(methoxymethoxy)tridecyl]-5-[(2R)-oxiran-2-yl]oxolane?
The IUPAC name of (2R,5R)-2-[(1R)-1-(methoxymethoxy)tridecyl]-5-[(2R)-oxiran-2-yl]oxolane (CID 10893656) is (2R,5R)-2-[(1R)-1-(methoxymethoxy)tridecyl]-5-[(2R)-oxiran-2-yl]oxolane.
What is the SMILES notation for (2R,5R)-2-[(1R)-1-(methoxymethoxy)tridecyl]-5-[(2R)-oxiran-2-yl]oxolane?
The canonical SMILES for (2R,5R)-2-[(1R)-1-(methoxymethoxy)tridecyl]-5-[(2R)-oxiran-2-yl]oxolane is CCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CO2)O1.
What is the InChIKey of (2R,5R)-2-[(1R)-1-(methoxymethoxy)tridecyl]-5-[(2R)-oxiran-2-yl]oxolane?
The InChIKey is SAWNTJYTRDOJOO-XRXFAXGQSA-N. The full InChI is InChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-18(24-17-22-2)19-14-15-20(25-19)21-16-23-21/h18-21H,3-17H2,1-2H3/t18-,19-,20-,21-/m1/s1.
What are the key properties of (2R,5R)-2-[(1R)-1-(methoxymethoxy)tridecyl]-5-[(2R)-oxiran-2-yl]oxolane?
(2R,5R)-2-[(1R)-1-(methoxymethoxy)tridecyl]-5-[(2R)-oxiran-2-yl]oxolane has a molecular weight of 356.55 g/mol, XLogP of 5.23, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[(1R)-1-(methoxymethoxy)tridecyl]-5-[(2R)-oxiran-2-yl]oxolane is sourced from PubChem (CID 10893656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).