(1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol

C28H54O6 — CID 10917907

IUPAC(1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol
SMILESCCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@@H](O)CCC[C@@H]2COC(C)(C)O2)O1
InChIInChI=1S/C28H54O6/c1-5-6-7-8-9-10-11-12-13-14-18-26(31-22-30-4)27-20-19-25(33-27)24(29)17-15-16-23-21-32-28(2,3)34-23/h23-27,29H,5-22H2,1-4H3/t23-,24+,25-,26-,27-/m1/s1
InChIKeyXKEMADUHKCZBSH-UDLFFNGBSA-N
MW486.73 g/mol
LogP6.52
Rot. Bonds20

About (1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol

(1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol (PubChem CID 10917907) has the molecular formula C28H54O6 and a molecular weight of 486.73 g/mol. Its IUPAC name is (1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol.

Molecular Properties

Compound Name(1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol
PubChem CID10917907
Molecular FormulaC28H54O6
Molecular Weight486.73 g/mol
Exact Mass486.39
IUPAC Name(1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol
SMILESCCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@@H](O)CCC[C@@H]2COC(C)(C)O2)O1
InChIInChI=1S/C28H54O6/c1-5-6-7-8-9-10-11-12-13-14-18-26(31-22-30-4)27-20-19-25(33-27)24(29)17-15-16-23-21-32-28(2,3)34-23/h23-27,29H,5-22H2,1-4H3/t23-,24+,25-,26-,27-/m1/s1
InChIKeyXKEMADUHKCZBSH-UDLFFNGBSA-N
XLogP6.52
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.73
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol
CID 100939734
(4R)-4-hydroxy-N-methoxy-4-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)pentadecyl]oxolan-2-yl]-N-methylbutanamide
CID 11684536
1-(methoxymethoxy)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]heptan-4-ol
CID 89207908
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-1-ol
CID 11447934
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadecan-1-ol
CID 71567298
(1R)-1-[5-[5-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pentyl]oxolan-2-yl]oxolan-2-yl]heptadec-4-yn-1-ol
CID 132528977
5-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]hexyl]-2-methyloxolan-3-ol
CID 143470703
(2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde
CID 10885578
(2R,5R)-2-[(1R)-1-(methoxymethoxy)undecyl]-5-[(2R,5S)-5-methyloxolan-2-yl]oxolane
CID 89207909
4-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11275466
4-decyl-2,2-dimethyl-1,3-dioxolane
CID 71411741
(1R)-1-[(2S,5R)-5-[(1S)-1-hydroxypentyl]oxolan-2-yl]pentan-1-ol
CID 101238341

Frequently Asked Questions

What is the IUPAC name of (1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol?
The IUPAC name of (1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol (CID 10917907) is (1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol.
What is the SMILES notation for (1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol?
The canonical SMILES for (1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol is CCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@@H](O)CCC[C@@H]2COC(C)(C)O2)O1.
What is the InChIKey of (1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol?
The InChIKey is XKEMADUHKCZBSH-UDLFFNGBSA-N. The full InChI is InChI=1S/C28H54O6/c1-5-6-7-8-9-10-11-12-13-14-18-26(31-22-30-4)27-20-19-25(33-27)24(29)17-15-16-23-21-32-28(2,3)34-23/h23-27,29H,5-22H2,1-4H3/t23-,24+,25-,26-,27-/m1/s1.
What are the key properties of (1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol?
(1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol has a molecular weight of 486.73 g/mol, XLogP of 6.52, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]butan-1-ol is sourced from PubChem (CID 10917907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).