(3aR,8R,9S,9aR,9bS)-2,2-dimethyl-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine-8,9-diol

C11H19NO4 — CID 11117838

IUPAC(3aR,8R,9S,9aR,9bS)-2,2-dimethyl-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine-8,9-diol
SMILESCC1(C)O[C@H]2[C@H]3[C@H](O)[C@H](O)CCN3C[C@H]2O1
InChIInChI=1S/C11H19NO4/c1-11(2)15-7-5-12-4-3-6(13)9(14)8(12)10(7)16-11/h6-10,13-14H,3-5H2,1-2H3/t6-,7-,8-,9-,10-/m1/s1
InChIKeyKRYLRJPFYQDFMQ-VVULQXIFSA-N
MW229.28 g/mol
LogP-0.68
Rot. Bonds

About (3aR,8R,9S,9aR,9bS)-2,2-dimethyl-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine-8,9-diol

(3aR,8R,9S,9aR,9bS)-2,2-dimethyl-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine-8,9-diol (PubChem CID 11117838) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (3aR,8R,9S,9aR,9bS)-2,2-dimethyl-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine-8,9-diol.

Molecular Properties

Compound Name(3aR,8R,9S,9aR,9bS)-2,2-dimethyl-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine-8,9-diol
PubChem CID11117838
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(3aR,8R,9S,9aR,9bS)-2,2-dimethyl-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine-8,9-diol
SMILESCC1(C)O[C@H]2[C@H]3[C@H](O)[C@H](O)CCN3C[C@H]2O1
InChIInChI=1S/C11H19NO4/c1-11(2)15-7-5-12-4-3-6(13)9(14)8(12)10(7)16-11/h6-10,13-14H,3-5H2,1-2H3/t6-,7-,8-,9-,10-/m1/s1
InChIKeyKRYLRJPFYQDFMQ-VVULQXIFSA-N
XLogP-0.68
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,8R,9S,9aR,9bS)-2,2-dimethyl-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine-8,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8R,9S,9aR,9bS)-2,2-dimethyl-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine-8,9-diol?
The IUPAC name of (3aR,8R,9S,9aR,9bS)-2,2-dimethyl-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine-8,9-diol (CID 11117838) is (3aR,8R,9S,9aR,9bS)-2,2-dimethyl-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine-8,9-diol.
What is the SMILES notation for (3aR,8R,9S,9aR,9bS)-2,2-dimethyl-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine-8,9-diol?
The canonical SMILES for (3aR,8R,9S,9aR,9bS)-2,2-dimethyl-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine-8,9-diol is CC1(C)O[C@H]2[C@H]3[C@H](O)[C@H](O)CCN3C[C@H]2O1.
What is the InChIKey of (3aR,8R,9S,9aR,9bS)-2,2-dimethyl-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine-8,9-diol?
The InChIKey is KRYLRJPFYQDFMQ-VVULQXIFSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2)15-7-5-12-4-3-6(13)9(14)8(12)10(7)16-11/h6-10,13-14H,3-5H2,1-2H3/t6-,7-,8-,9-,10-/m1/s1.
What are the key properties of (3aR,8R,9S,9aR,9bS)-2,2-dimethyl-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine-8,9-diol?
(3aR,8R,9S,9aR,9bS)-2,2-dimethyl-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine-8,9-diol has a molecular weight of 229.28 g/mol, XLogP of -0.68, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8R,9S,9aR,9bS)-2,2-dimethyl-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine-8,9-diol is sourced from PubChem (CID 11117838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).