(1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-propoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenyl-2-(propan-2-ylamino)ethanol

C21H33NO5 — CID 54178740

IUPAC(1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-propoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenyl-2-(propan-2-ylamino)ethanol
SMILESCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](O)C(NC(C)C)c1ccccc1
InChIInChI=1S/C21H33NO5/c1-6-12-24-18-17(25-20-19(18)26-21(4,5)27-20)16(23)15(22-13(2)3)14-10-8-7-9-11-14/h7-11,13,15-20,22-23H,6,12H2,1-5H3/t15?,16-,17+,18-,19+,20+/m0/s1
InChIKeyPAHFNYBZYKNBGI-MAYZUUGSSA-N
MW379.50 g/mol
LogP2.76
Rot. Bonds8

About (1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-propoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenyl-2-(propan-2-ylamino)ethanol

(1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-propoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenyl-2-(propan-2-ylamino)ethanol (PubChem CID 54178740) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is (1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-propoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenyl-2-(propan-2-ylamino)ethanol.

Molecular Properties

Compound Name(1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-propoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenyl-2-(propan-2-ylamino)ethanol
PubChem CID54178740
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name(1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-propoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenyl-2-(propan-2-ylamino)ethanol
SMILESCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](O)C(NC(C)C)c1ccccc1
InChIInChI=1S/C21H33NO5/c1-6-12-24-18-17(25-20-19(18)26-21(4,5)27-20)16(23)15(22-13(2)3)14-10-8-7-9-11-14/h7-11,13,15-20,22-23H,6,12H2,1-5H3/t15?,16-,17+,18-,19+,20+/m0/s1
InChIKeyPAHFNYBZYKNBGI-MAYZUUGSSA-N
XLogP2.76
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-propoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenyl-2-(propan-2-ylamino)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-propoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenyl-2-(propan-2-ylamino)ethanol?
The IUPAC name of (1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-propoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenyl-2-(propan-2-ylamino)ethanol (CID 54178740) is (1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-propoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenyl-2-(propan-2-ylamino)ethanol.
What is the SMILES notation for (1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-propoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenyl-2-(propan-2-ylamino)ethanol?
The canonical SMILES for (1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-propoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenyl-2-(propan-2-ylamino)ethanol is CCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](O)C(NC(C)C)c1ccccc1.
What is the InChIKey of (1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-propoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenyl-2-(propan-2-ylamino)ethanol?
The InChIKey is PAHFNYBZYKNBGI-MAYZUUGSSA-N. The full InChI is InChI=1S/C21H33NO5/c1-6-12-24-18-17(25-20-19(18)26-21(4,5)27-20)16(23)15(22-13(2)3)14-10-8-7-9-11-14/h7-11,13,15-20,22-23H,6,12H2,1-5H3/t15?,16-,17+,18-,19+,20+/m0/s1.
What are the key properties of (1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-propoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenyl-2-(propan-2-ylamino)ethanol?
(1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-propoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenyl-2-(propan-2-ylamino)ethanol has a molecular weight of 379.50 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-propoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenyl-2-(propan-2-ylamino)ethanol is sourced from PubChem (CID 54178740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).