(1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[2-(1-aminoethyl)pyrrolidin-1-yl]ethanol

C27H52N2O6 — CID 67820873

IUPAC(1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[2-(1-aminoethyl)pyrrolidin-1-yl]ethanol
SMILESCCCCCCCCCOC(CC)O[C@H]1O[C@H]([C@H](O)CN2CCCC2C(C)N)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C27H52N2O6/c1-6-8-9-10-11-12-13-17-31-22(7-2)32-26-25-24(34-27(4,5)35-25)23(33-26)21(30)18-29-16-14-15-20(29)19(3)28/h19-26,30H,6-18,28H2,1-5H3/t19?,20?,21-,22?,23-,24+,25+,26+/m1/s1
InChIKeyJOKPEPZQQOTNAQ-VQXDXGBKSA-N
MW500.72 g/mol
LogP3.92
Rot. Bonds16

About (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[2-(1-aminoethyl)pyrrolidin-1-yl]ethanol

(1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[2-(1-aminoethyl)pyrrolidin-1-yl]ethanol (PubChem CID 67820873) has the molecular formula C27H52N2O6 and a molecular weight of 500.72 g/mol. Its IUPAC name is (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[2-(1-aminoethyl)pyrrolidin-1-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[2-(1-aminoethyl)pyrrolidin-1-yl]ethanol
PubChem CID67820873
Molecular FormulaC27H52N2O6
Molecular Weight500.72 g/mol
Exact Mass500.38
IUPAC Name(1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[2-(1-aminoethyl)pyrrolidin-1-yl]ethanol
SMILESCCCCCCCCCOC(CC)O[C@H]1O[C@H]([C@H](O)CN2CCCC2C(C)N)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C27H52N2O6/c1-6-8-9-10-11-12-13-17-31-22(7-2)32-26-25-24(34-27(4,5)35-25)23(33-26)21(30)18-29-16-14-15-20(29)19(3)28/h19-26,30H,6-18,28H2,1-5H3/t19?,20?,21-,22?,23-,24+,25+,26+/m1/s1
InChIKeyJOKPEPZQQOTNAQ-VQXDXGBKSA-N
XLogP3.92
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.72
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[2-(1-aminoethyl)pyrrolidin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[2-(1-aminoethyl)pyrrolidin-1-yl]ethanol?
The IUPAC name of (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[2-(1-aminoethyl)pyrrolidin-1-yl]ethanol (CID 67820873) is (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[2-(1-aminoethyl)pyrrolidin-1-yl]ethanol.
What is the SMILES notation for (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[2-(1-aminoethyl)pyrrolidin-1-yl]ethanol?
The canonical SMILES for (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[2-(1-aminoethyl)pyrrolidin-1-yl]ethanol is CCCCCCCCCOC(CC)O[C@H]1O[C@H]([C@H](O)CN2CCCC2C(C)N)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[2-(1-aminoethyl)pyrrolidin-1-yl]ethanol?
The InChIKey is JOKPEPZQQOTNAQ-VQXDXGBKSA-N. The full InChI is InChI=1S/C27H52N2O6/c1-6-8-9-10-11-12-13-17-31-22(7-2)32-26-25-24(34-27(4,5)35-25)23(33-26)21(30)18-29-16-14-15-20(29)19(3)28/h19-26,30H,6-18,28H2,1-5H3/t19?,20?,21-,22?,23-,24+,25+,26+/m1/s1.
What are the key properties of (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[2-(1-aminoethyl)pyrrolidin-1-yl]ethanol?
(1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[2-(1-aminoethyl)pyrrolidin-1-yl]ethanol has a molecular weight of 500.72 g/mol, XLogP of 3.92, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[2-(1-aminoethyl)pyrrolidin-1-yl]ethanol is sourced from PubChem (CID 67820873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).