(3aR,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one

C11H17NO4 — CID 10443729

IUPAC(3aR,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
SMILESCC1(C)O[C@H]2[C@H]3[C@H](O)CCC(=O)N3C[C@H]2O1
InChIInChI=1S/C11H17NO4/c1-11(2)15-7-5-12-8(14)4-3-6(13)9(12)10(7)16-11/h6-7,9-10,13H,3-5H2,1-2H3/t6-,7-,9-,10-/m1/s1
InChIKeyNGTBXJRLBRIVQS-KHUVANEUSA-N
MW227.26 g/mol
LogP-0.13
Rot. Bonds

About (3aR,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one

(3aR,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one (PubChem CID 10443729) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (3aR,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one.

Molecular Properties

Compound Name(3aR,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
PubChem CID10443729
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(3aR,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
SMILESCC1(C)O[C@H]2[C@H]3[C@H](O)CCC(=O)N3C[C@H]2O1
InChIInChI=1S/C11H17NO4/c1-11(2)15-7-5-12-8(14)4-3-6(13)9(12)10(7)16-11/h6-7,9-10,13H,3-5H2,1-2H3/t6-,7-,9-,10-/m1/s1
InChIKeyNGTBXJRLBRIVQS-KHUVANEUSA-N
XLogP-0.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The IUPAC name of (3aR,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one (CID 10443729) is (3aR,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one.
What is the SMILES notation for (3aR,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The canonical SMILES for (3aR,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one is CC1(C)O[C@H]2[C@H]3[C@H](O)CCC(=O)N3C[C@H]2O1.
What is the InChIKey of (3aR,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The InChIKey is NGTBXJRLBRIVQS-KHUVANEUSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2)15-7-5-12-8(14)4-3-6(13)9(12)10(7)16-11/h6-7,9-10,13H,3-5H2,1-2H3/t6-,7-,9-,10-/m1/s1.
What are the key properties of (3aR,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
(3aR,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one has a molecular weight of 227.26 g/mol, XLogP of -0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one is sourced from PubChem (CID 10443729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).