(2R)-3-[(2R,3aR,5R,7aS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylpropanenitrile

C17H27NO5 — CID 118183662

IUPAC(2R)-3-[(2R,3aR,5R,7aS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylpropanenitrile
SMILESCC(C#N)C[C@H]1CC[C@@H]2O[C@@H]([C@H]3COC(C)(C)O3)C[C@]2(CO)O1
InChIInChI=1S/C17H27NO5/c1-11(8-18)6-12-4-5-15-17(10-19,22-12)7-13(21-15)14-9-20-16(2,3)23-14/h11-15,19H,4-7,9-10H2,1-3H3/t11?,12-,13-,14-,15+,17-/m1/s1
InChIKeyXNYDVHMJKQMOBA-QDVMMFLKSA-N
MW325.41 g/mol
LogP1.76
Rot. Bonds4

About (2R)-3-[(2R,3aR,5R,7aS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylpropanenitrile

(2R)-3-[(2R,3aR,5R,7aS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylpropanenitrile (PubChem CID 118183662) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is (2R)-3-[(2R,3aR,5R,7aS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2R)-3-[(2R,3aR,5R,7aS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylpropanenitrile
PubChem CID118183662
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name(2R)-3-[(2R,3aR,5R,7aS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylpropanenitrile
SMILESCC(C#N)C[C@H]1CC[C@@H]2O[C@@H]([C@H]3COC(C)(C)O3)C[C@]2(CO)O1
InChIInChI=1S/C17H27NO5/c1-11(8-18)6-12-4-5-15-17(10-19,22-12)7-13(21-15)14-9-20-16(2,3)23-14/h11-15,19H,4-7,9-10H2,1-3H3/t11?,12-,13-,14-,15+,17-/m1/s1
InChIKeyXNYDVHMJKQMOBA-QDVMMFLKSA-N
XLogP1.76
TPSA80.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[(2R,3aR,5R,7aS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylpropanenitrile with MolForge

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Related Compounds

methyl (E)-3-[(2R,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate
CID 126723100
methyl 3-[5-(2-cyanopropyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate
CID 74435783
[(1R,3R,8R,9R)-3-[(2R)-2-cyanopropyl]-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-9-yl] acetate
CID 89489140
ethane;methyl 3-[(2S,3aS,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate
CID 143786682
3-[3a-(hydroxymethyl)-2-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanenitrile
CID 71108815
[(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol
CID 131201511
[(2R,3aR,7aS)-5-[(2R)-2-isocyanopropyl]-2-[(E)-prop-1-enyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol
CID 88555846
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanenitrile
CID 14374516
(1R)-1-[(2R,3aR,5S,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol
CID 58077806
2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
CID 102228590
methyl 3-[(2S,5S)-5-(2-cyanoethyl)-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate
CID 139377391
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 175677124

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2R,3aR,5R,7aS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylpropanenitrile?
The IUPAC name of (2R)-3-[(2R,3aR,5R,7aS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylpropanenitrile (CID 118183662) is (2R)-3-[(2R,3aR,5R,7aS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylpropanenitrile.
What is the SMILES notation for (2R)-3-[(2R,3aR,5R,7aS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylpropanenitrile?
The canonical SMILES for (2R)-3-[(2R,3aR,5R,7aS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylpropanenitrile is CC(C#N)C[C@H]1CC[C@@H]2O[C@@H]([C@H]3COC(C)(C)O3)C[C@]2(CO)O1.
What is the InChIKey of (2R)-3-[(2R,3aR,5R,7aS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylpropanenitrile?
The InChIKey is XNYDVHMJKQMOBA-QDVMMFLKSA-N. The full InChI is InChI=1S/C17H27NO5/c1-11(8-18)6-12-4-5-15-17(10-19,22-12)7-13(21-15)14-9-20-16(2,3)23-14/h11-15,19H,4-7,9-10H2,1-3H3/t11?,12-,13-,14-,15+,17-/m1/s1.
What are the key properties of (2R)-3-[(2R,3aR,5R,7aS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylpropanenitrile?
(2R)-3-[(2R,3aR,5R,7aS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylpropanenitrile has a molecular weight of 325.41 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2R,3aR,5R,7aS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-(hydroxymethyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]-2-methylpropanenitrile is sourced from PubChem (CID 118183662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).