[6-[[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-6-oxohexyl]-benzyl-dimethylazanium

C27H42NO7+ — CID 122592482

IUPAC[6-[[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-6-oxohexyl]-benzyl-dimethylazanium
SMILESCC1(C)O[C@H]2OC([C@H]3COC(C)(C)O3)C(OC(=O)CCCCC[N+](C)(C)Cc3ccccc3)[C@H]2O1
InChIInChI=1S/C27H42NO7/c1-26(2)30-18-20(33-26)22-23(24-25(32-22)35-27(3,4)34-24)31-21(29)15-11-8-12-16-28(5,6)17-19-13-9-7-10-14-19/h7,9-10,13-14,20,22-25H,8,11-12,15-18H2,1-6H3/q+1/t20-,22?,23?,24-,25-/m1/s1
InChIKeyVPSHBSZDOJKKQA-GSDPCFFASA-N
MW492.63 g/mol
LogP3.76
Rot. Bonds10

About [6-[[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-6-oxohexyl]-benzyl-dimethylazanium

[6-[[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-6-oxohexyl]-benzyl-dimethylazanium (PubChem CID 122592482) has the molecular formula C27H42NO7+ and a molecular weight of 492.63 g/mol. Its IUPAC name is [6-[[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-6-oxohexyl]-benzyl-dimethylazanium.

Molecular Properties

Compound Name[6-[[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-6-oxohexyl]-benzyl-dimethylazanium
PubChem CID122592482
Molecular FormulaC27H42NO7+
Molecular Weight492.63 g/mol
Exact Mass492.30
IUPAC Name[6-[[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-6-oxohexyl]-benzyl-dimethylazanium
SMILESCC1(C)O[C@H]2OC([C@H]3COC(C)(C)O3)C(OC(=O)CCCCC[N+](C)(C)Cc3ccccc3)[C@H]2O1
InChIInChI=1S/C27H42NO7/c1-26(2)30-18-20(33-26)22-23(24-25(32-22)35-27(3,4)34-24)31-21(29)15-11-8-12-16-28(5,6)17-19-13-9-7-10-14-19/h7,9-10,13-14,20,22-25H,8,11-12,15-18H2,1-6H3/q+1/t20-,22?,23?,24-,25-/m1/s1
InChIKeyVPSHBSZDOJKKQA-GSDPCFFASA-N
XLogP3.76
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [6-[[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-6-oxohexyl]-benzyl-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-6-oxohexyl]-benzyl-dimethylazanium?
The IUPAC name of [6-[[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-6-oxohexyl]-benzyl-dimethylazanium (CID 122592482) is [6-[[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-6-oxohexyl]-benzyl-dimethylazanium.
What is the SMILES notation for [6-[[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-6-oxohexyl]-benzyl-dimethylazanium?
The canonical SMILES for [6-[[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-6-oxohexyl]-benzyl-dimethylazanium is CC1(C)O[C@H]2OC([C@H]3COC(C)(C)O3)C(OC(=O)CCCCC[N+](C)(C)Cc3ccccc3)[C@H]2O1.
What is the InChIKey of [6-[[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-6-oxohexyl]-benzyl-dimethylazanium?
The InChIKey is VPSHBSZDOJKKQA-GSDPCFFASA-N. The full InChI is InChI=1S/C27H42NO7/c1-26(2)30-18-20(33-26)22-23(24-25(32-22)35-27(3,4)34-24)31-21(29)15-11-8-12-16-28(5,6)17-19-13-9-7-10-14-19/h7,9-10,13-14,20,22-25H,8,11-12,15-18H2,1-6H3/q+1/t20-,22?,23?,24-,25-/m1/s1.
What are the key properties of [6-[[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-6-oxohexyl]-benzyl-dimethylazanium?
[6-[[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-6-oxohexyl]-benzyl-dimethylazanium has a molecular weight of 492.63 g/mol, XLogP of 3.76, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(3aR,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-6-oxohexyl]-benzyl-dimethylazanium is sourced from PubChem (CID 122592482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).