(3aR,4R,9R,9aR,9bS)-9-hydroxy-4-(hydroxymethyl)spiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one

C15H23NO5 — CID 13006436

IUPAC(3aR,4R,9R,9aR,9bS)-9-hydroxy-4-(hydroxymethyl)spiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one
SMILESO=C1CC[C@@H](O)[C@@H]2[C@@H]3OC4(CCCCC4)O[C@@H]3[C@@H](CO)N12
InChIInChI=1S/C15H23NO5/c17-8-9-13-14(12-10(18)4-5-11(19)16(9)12)21-15(20-13)6-2-1-3-7-15/h9-10,12-14,17-18H,1-8H2/t9-,10-,12-,13-,14+/m1/s1
InChIKeyMDWPXBAJWFXRTO-HECBCWNYSA-N
MW297.35 g/mol
LogP0.16
Rot. Bonds1

About (3aR,4R,9R,9aR,9bS)-9-hydroxy-4-(hydroxymethyl)spiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one

(3aR,4R,9R,9aR,9bS)-9-hydroxy-4-(hydroxymethyl)spiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one (PubChem CID 13006436) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is (3aR,4R,9R,9aR,9bS)-9-hydroxy-4-(hydroxymethyl)spiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one.

Molecular Properties

Compound Name(3aR,4R,9R,9aR,9bS)-9-hydroxy-4-(hydroxymethyl)spiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one
PubChem CID13006436
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name(3aR,4R,9R,9aR,9bS)-9-hydroxy-4-(hydroxymethyl)spiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one
SMILESO=C1CC[C@@H](O)[C@@H]2[C@@H]3OC4(CCCCC4)O[C@@H]3[C@@H](CO)N12
InChIInChI=1S/C15H23NO5/c17-8-9-13-14(12-10(18)4-5-11(19)16(9)12)21-15(20-13)6-2-1-3-7-15/h9-10,12-14,17-18H,1-8H2/t9-,10-,12-,13-,14+/m1/s1
InChIKeyMDWPXBAJWFXRTO-HECBCWNYSA-N
XLogP0.16
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9R,9aR,9bS)-9-hydroxy-4-(hydroxymethyl)spiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one?
The IUPAC name of (3aR,4R,9R,9aR,9bS)-9-hydroxy-4-(hydroxymethyl)spiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one (CID 13006436) is (3aR,4R,9R,9aR,9bS)-9-hydroxy-4-(hydroxymethyl)spiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one.
What is the SMILES notation for (3aR,4R,9R,9aR,9bS)-9-hydroxy-4-(hydroxymethyl)spiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one?
The canonical SMILES for (3aR,4R,9R,9aR,9bS)-9-hydroxy-4-(hydroxymethyl)spiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one is O=C1CC[C@@H](O)[C@@H]2[C@@H]3OC4(CCCCC4)O[C@@H]3[C@@H](CO)N12.
What is the InChIKey of (3aR,4R,9R,9aR,9bS)-9-hydroxy-4-(hydroxymethyl)spiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one?
The InChIKey is MDWPXBAJWFXRTO-HECBCWNYSA-N. The full InChI is InChI=1S/C15H23NO5/c17-8-9-13-14(12-10(18)4-5-11(19)16(9)12)21-15(20-13)6-2-1-3-7-15/h9-10,12-14,17-18H,1-8H2/t9-,10-,12-,13-,14+/m1/s1.
What are the key properties of (3aR,4R,9R,9aR,9bS)-9-hydroxy-4-(hydroxymethyl)spiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one?
(3aR,4R,9R,9aR,9bS)-9-hydroxy-4-(hydroxymethyl)spiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one has a molecular weight of 297.35 g/mol, XLogP of 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9R,9aR,9bS)-9-hydroxy-4-(hydroxymethyl)spiro[4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizine-2,1'-cyclohexane]-6-one is sourced from PubChem (CID 13006436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).