(1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol

C13H23NO6 — CID 135028279

IUPAC(1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@H](O)[C@H](CO)N1[C@H]2[C@H](O)CO
InChIInChI=1S/C13H23NO6/c1-13(2)19-11-6-3-8(17)7(4-15)14(6)10(9(18)5-16)12(11)20-13/h6-12,15-18H,3-5H2,1-2H3/t6-,7-,8-,9+,10-,11+,12-/m0/s1
InChIKeyPNJUCJZXCBTXJB-BJNKXCLLSA-N
MW289.33 g/mol
LogP-1.96
Rot. Bonds3

About (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol

(1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol (PubChem CID 135028279) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol
PubChem CID135028279
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name(1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@H](O)[C@H](CO)N1[C@H]2[C@H](O)CO
InChIInChI=1S/C13H23NO6/c1-13(2)19-11-6-3-8(17)7(4-15)14(6)10(9(18)5-16)12(11)20-13/h6-12,15-18H,3-5H2,1-2H3/t6-,7-,8-,9+,10-,11+,12-/m0/s1
InChIKeyPNJUCJZXCBTXJB-BJNKXCLLSA-N
XLogP-1.96
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-1.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol (CID 135028279) is (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol is CC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@H](O)[C@H](CO)N1[C@H]2[C@H](O)CO.
What is the InChIKey of (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol?
The InChIKey is PNJUCJZXCBTXJB-BJNKXCLLSA-N. The full InChI is InChI=1S/C13H23NO6/c1-13(2)19-11-6-3-8(17)7(4-15)14(6)10(9(18)5-16)12(11)20-13/h6-12,15-18H,3-5H2,1-2H3/t6-,7-,8-,9+,10-,11+,12-/m0/s1.
What are the key properties of (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol?
(1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol has a molecular weight of 289.33 g/mol, XLogP of -1.96, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol is sourced from PubChem (CID 135028279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).