(1S)-1-[(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-1-phenylethanol

C15H21NO4 — CID 102454687

IUPAC(1S)-1-[(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-1-phenylethanol
SMILESCC1(C)O[C@@H]2[C@@H](CN(O)[C@H]2[C@@](C)(O)c2ccccc2)O1
InChIInChI=1S/C15H21NO4/c1-14(2)19-11-9-16(18)13(12(11)20-14)15(3,17)10-7-5-4-6-8-10/h4-8,11-13,17-18H,9H2,1-3H3/t11-,12-,13-,15+/m1/s1
InChIKeyKRWVRQCNQKOHTA-BHPKHCPMSA-N
MW279.34 g/mol
LogP1.49
Rot. Bonds2

About (1S)-1-[(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-1-phenylethanol

(1S)-1-[(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-1-phenylethanol (PubChem CID 102454687) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (1S)-1-[(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-1-[(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-1-phenylethanol
PubChem CID102454687
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(1S)-1-[(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-1-phenylethanol
SMILESCC1(C)O[C@@H]2[C@@H](CN(O)[C@H]2[C@@](C)(O)c2ccccc2)O1
InChIInChI=1S/C15H21NO4/c1-14(2)19-11-9-16(18)13(12(11)20-14)15(3,17)10-7-5-4-6-8-10/h4-8,11-13,17-18H,9H2,1-3H3/t11-,12-,13-,15+/m1/s1
InChIKeyKRWVRQCNQKOHTA-BHPKHCPMSA-N
XLogP1.49
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-1-phenylethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-1-phenylethanol?
The IUPAC name of (1S)-1-[(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-1-phenylethanol (CID 102454687) is (1S)-1-[(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-1-phenylethanol.
What is the SMILES notation for (1S)-1-[(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-1-phenylethanol?
The canonical SMILES for (1S)-1-[(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-1-phenylethanol is CC1(C)O[C@@H]2[C@@H](CN(O)[C@H]2[C@@](C)(O)c2ccccc2)O1.
What is the InChIKey of (1S)-1-[(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-1-phenylethanol?
The InChIKey is KRWVRQCNQKOHTA-BHPKHCPMSA-N. The full InChI is InChI=1S/C15H21NO4/c1-14(2)19-11-9-16(18)13(12(11)20-14)15(3,17)10-7-5-4-6-8-10/h4-8,11-13,17-18H,9H2,1-3H3/t11-,12-,13-,15+/m1/s1.
What are the key properties of (1S)-1-[(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-1-phenylethanol?
(1S)-1-[(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-1-phenylethanol has a molecular weight of 279.34 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-1-phenylethanol is sourced from PubChem (CID 102454687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).