(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

C15H21NO4 — CID 135078212

IUPAC(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@H]2[C@@H](COCc3ccccc3)N(O)C[C@H]2O1
InChIInChI=1S/C15H21NO4/c1-15(2)19-13-8-16(17)12(14(13)20-15)10-18-9-11-6-4-3-5-7-11/h3-7,12-14,17H,8-10H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyVKQLMHGNDIZHGU-MCIONIFRSA-N
MW279.34 g/mol
LogP1.80
Rot. Bonds4

About (3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole

(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 135078212) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID135078212
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
SMILESCC1(C)O[C@H]2[C@@H](COCc3ccccc3)N(O)C[C@H]2O1
InChIInChI=1S/C15H21NO4/c1-15(2)19-13-8-16(17)12(14(13)20-15)10-18-9-11-6-4-3-5-7-11/h3-7,12-14,17H,8-10H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyVKQLMHGNDIZHGU-MCIONIFRSA-N
XLogP1.80
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole (CID 135078212) is (3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is CC1(C)O[C@H]2[C@@H](COCc3ccccc3)N(O)C[C@H]2O1.
What is the InChIKey of (3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is VKQLMHGNDIZHGU-MCIONIFRSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2)19-13-8-16(17)12(14(13)20-15)10-18-9-11-6-4-3-5-7-11/h3-7,12-14,17H,8-10H2,1-2H3/t12-,13-,14+/m1/s1.
What are the key properties of (3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole?
(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 279.34 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 135078212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).