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

C25H47NO6 — CID 15235620

IUPAC(1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol
SMILESCCCCCCCCCOCCCO[C@H]1O[C@H]([C@H](O)CN2CCCC2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C25H47NO6/c1-4-5-6-7-8-9-12-16-28-17-13-18-29-24-23-22(31-25(2,3)32-23)21(30-24)20(27)19-26-14-10-11-15-26/h20-24,27H,4-19H2,1-3H3/t20-,21-,22+,23+,24+/m1/s1
InChIKeyOPTRKEZDHNXPSI-DJCPXJLLSA-N
MW457.65 g/mol
LogP3.86
Rot. Bonds16

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

(1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol (PubChem CID 15235620) has the molecular formula C25H47NO6 and a molecular weight of 457.65 g/mol. Its IUPAC name is (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol.

Molecular Properties

Compound Name(1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol
PubChem CID15235620
Molecular FormulaC25H47NO6
Molecular Weight457.65 g/mol
Exact Mass457.34
IUPAC Name(1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol
SMILESCCCCCCCCCOCCCO[C@H]1O[C@H]([C@H](O)CN2CCCC2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C25H47NO6/c1-4-5-6-7-8-9-12-16-28-17-13-18-29-24-23-22(31-25(2,3)32-23)21(30-24)20(27)19-26-14-10-11-15-26/h20-24,27H,4-19H2,1-3H3/t20-,21-,22+,23+,24+/m1/s1
InChIKeyOPTRKEZDHNXPSI-DJCPXJLLSA-N
XLogP3.86
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.65
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol?
The IUPAC name of (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol (CID 15235620) is (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol.
What is the SMILES notation for (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol?
The canonical SMILES for (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol is CCCCCCCCCOCCCO[C@H]1O[C@H]([C@H](O)CN2CCCC2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol?
The InChIKey is OPTRKEZDHNXPSI-DJCPXJLLSA-N. The full InChI is InChI=1S/C25H47NO6/c1-4-5-6-7-8-9-12-16-28-17-13-18-29-24-23-22(31-25(2,3)32-23)21(30-24)20(27)19-26-14-10-11-15-26/h20-24,27H,4-19H2,1-3H3/t20-,21-,22+,23+,24+/m1/s1.
What are the key properties of (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol?
(1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol has a molecular weight of 457.65 g/mol, XLogP of 3.86, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol is sourced from PubChem (CID 15235620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).