(3aR,5R,6S,6aR)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol

C13H23NO4 — CID 10956220

IUPAC(3aR,5R,6S,6aR)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol
SMILESCC(C)NC[C@H]1O[C@@H]2OC3(CCCC3)O[C@@H]2[C@H]1O
InChIInChI=1S/C13H23NO4/c1-8(2)14-7-9-10(15)11-12(16-9)18-13(17-11)5-3-4-6-13/h8-12,14-15H,3-7H2,1-2H3/t9-,10+,11-,12-/m1/s1
InChIKeyYETAFNDXMMDYOT-WRWGMCAJSA-N
MW257.33 g/mol
LogP0.76
Rot. Bonds3

About (3aR,5R,6S,6aR)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol

(3aR,5R,6S,6aR)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol (PubChem CID 10956220) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol
PubChem CID10956220
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(3aR,5R,6S,6aR)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol
SMILESCC(C)NC[C@H]1O[C@@H]2OC3(CCCC3)O[C@@H]2[C@H]1O
InChIInChI=1S/C13H23NO4/c1-8(2)14-7-9-10(15)11-12(16-9)18-13(17-11)5-3-4-6-13/h8-12,14-15H,3-7H2,1-2H3/t9-,10+,11-,12-/m1/s1
InChIKeyYETAFNDXMMDYOT-WRWGMCAJSA-N
XLogP0.76
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6S,6aR)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol with MolForge

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Related Compounds

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CID 72199648
(2R,3S,4S)-2-[[1-(hydroxymethyl)propylamino]methyl]-5-methoxy-tetrahydrofuran-3,4-diol
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CID 53852227
(3aR,5R,6S,6aR)-5-[(Dimethylamino)methyl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
CID 10242463
(3aR,5R)-5-[(dimethylamino)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 134857814
Methyl 5-deoxy-5-[(2-hydroxyethyl)amino]-2,3-o-(1-methylethylidene)pentofuranoside
CID 238858
1-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-N-methylmethanamine;hydrochloride
CID 24191922
N-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]propan-1-amine;hydrochloride
CID 24193679
2-ethoxy-N-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]ethanamine;hydrochloride
CID 24193685
2-[(4-Methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methylamino]ethanol;hydrochloride
CID 24193825
2-methoxy-N-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]ethanamine;hydrochloride
CID 24193890
(3aR,5R,6S,6aR)-2,2-dimethyl-5-(propylaminomethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 10561498

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol (CID 10956220) is (3aR,5R,6S,6aR)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol is CC(C)NC[C@H]1O[C@@H]2OC3(CCCC3)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol?
The InChIKey is YETAFNDXMMDYOT-WRWGMCAJSA-N. The full InChI is InChI=1S/C13H23NO4/c1-8(2)14-7-9-10(15)11-12(16-9)18-13(17-11)5-3-4-6-13/h8-12,14-15H,3-7H2,1-2H3/t9-,10+,11-,12-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol?
(3aR,5R,6S,6aR)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol has a molecular weight of 257.33 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol is sourced from PubChem (CID 10956220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).