(2S,3aS,5S,7aS)-5-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-ol

C17H25NO3 — CID 11011753

IUPAC(2S,3aS,5S,7aS)-5-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-ol
SMILESCN1[C@H](C[C@H](O)c2ccccc2)CC[C@@H]2O[C@](C)(O)C[C@@H]21
InChIInChI=1S/C17H25NO3/c1-17(20)11-14-16(21-17)9-8-13(18(14)2)10-15(19)12-6-4-3-5-7-12/h3-7,13-16,19-20H,8-11H2,1-2H3/t13-,14-,15-,16-,17-/m0/s1
InChIKeyFDAXNEZUTYNBGI-WOYTXXSLSA-N
MW291.39 g/mol
LogP2.07
Rot. Bonds3

About (2S,3aS,5S,7aS)-5-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-ol

(2S,3aS,5S,7aS)-5-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-ol (PubChem CID 11011753) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2S,3aS,5S,7aS)-5-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-ol.

Molecular Properties

Compound Name(2S,3aS,5S,7aS)-5-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-ol
PubChem CID11011753
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(2S,3aS,5S,7aS)-5-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-ol
SMILESCN1[C@H](C[C@H](O)c2ccccc2)CC[C@@H]2O[C@](C)(O)C[C@@H]21
InChIInChI=1S/C17H25NO3/c1-17(20)11-14-16(21-17)9-8-13(18(14)2)10-15(19)12-6-4-3-5-7-12/h3-7,13-16,19-20H,8-11H2,1-2H3/t13-,14-,15-,16-,17-/m0/s1
InChIKeyFDAXNEZUTYNBGI-WOYTXXSLSA-N
XLogP2.07
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,5S,7aS)-5-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,5S,7aS)-5-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-ol?
The IUPAC name of (2S,3aS,5S,7aS)-5-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-ol (CID 11011753) is (2S,3aS,5S,7aS)-5-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-ol.
What is the SMILES notation for (2S,3aS,5S,7aS)-5-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-ol?
The canonical SMILES for (2S,3aS,5S,7aS)-5-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-ol is CN1[C@H](C[C@H](O)c2ccccc2)CC[C@@H]2O[C@](C)(O)C[C@@H]21.
What is the InChIKey of (2S,3aS,5S,7aS)-5-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-ol?
The InChIKey is FDAXNEZUTYNBGI-WOYTXXSLSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(20)11-14-16(21-17)9-8-13(18(14)2)10-15(19)12-6-4-3-5-7-12/h3-7,13-16,19-20H,8-11H2,1-2H3/t13-,14-,15-,16-,17-/m0/s1.
What are the key properties of (2S,3aS,5S,7aS)-5-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-ol?
(2S,3aS,5S,7aS)-5-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-ol has a molecular weight of 291.39 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,5S,7aS)-5-[(2S)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-ol is sourced from PubChem (CID 11011753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).