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

C22H33NO5 — CID 67821072

IUPAC(1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(1-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol
SMILESCCC(O[C@H]1O[C@H]([C@H](O)CN2CCCC2)[C@@H]2OC(C)(C)O[C@H]12)c1ccccc1
InChIInChI=1S/C22H33NO5/c1-4-17(15-10-6-5-7-11-15)25-21-20-19(27-22(2,3)28-20)18(26-21)16(24)14-23-12-8-9-13-23/h5-7,10-11,16-21,24H,4,8-9,12-14H2,1-3H3/t16-,17?,18-,19+,20+,21+/m1/s1
InChIKeyLQZSQQBKUPTWHT-XJPWDTPTSA-N
MW391.51 g/mol
LogP2.86
Rot. Bonds7

About (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(1-phenylpropoxy)-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-(1-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol (PubChem CID 67821072) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(1-phenylpropoxy)-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-(1-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol
PubChem CID67821072
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name(1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(1-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol
SMILESCCC(O[C@H]1O[C@H]([C@H](O)CN2CCCC2)[C@@H]2OC(C)(C)O[C@H]12)c1ccccc1
InChIInChI=1S/C22H33NO5/c1-4-17(15-10-6-5-7-11-15)25-21-20-19(27-22(2,3)28-20)18(26-21)16(24)14-23-12-8-9-13-23/h5-7,10-11,16-21,24H,4,8-9,12-14H2,1-3H3/t16-,17?,18-,19+,20+,21+/m1/s1
InChIKeyLQZSQQBKUPTWHT-XJPWDTPTSA-N
XLogP2.86
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(1-phenylpropoxy)-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-(1-phenylpropoxy)-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-(1-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol (CID 67821072) is (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(1-phenylpropoxy)-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-(1-phenylpropoxy)-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-(1-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol is CCC(O[C@H]1O[C@H]([C@H](O)CN2CCCC2)[C@@H]2OC(C)(C)O[C@H]12)c1ccccc1.
What is the InChIKey of (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(1-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol?
The InChIKey is LQZSQQBKUPTWHT-XJPWDTPTSA-N. The full InChI is InChI=1S/C22H33NO5/c1-4-17(15-10-6-5-7-11-15)25-21-20-19(27-22(2,3)28-20)18(26-21)16(24)14-23-12-8-9-13-23/h5-7,10-11,16-21,24H,4,8-9,12-14H2,1-3H3/t16-,17?,18-,19+,20+,21+/m1/s1.
What are the key properties of (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(1-phenylpropoxy)-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-(1-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol has a molecular weight of 391.51 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(1-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethanol is sourced from PubChem (CID 67821072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).