(3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-(methylamino)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol

C19H31NO6 — CID 132558610

IUPAC(3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-(methylamino)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
SMILESCN[C@]1(O)[C@@H]([C@H]2COC3(CCCCC3)O2)O[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C19H31NO6/c1-20-19(21)14(13-12-22-17(24-13)8-4-2-5-9-17)23-16-15(19)25-18(26-16)10-6-3-7-11-18/h13-16,20-21H,2-12H2,1H3/t13-,14-,15+,16-,19+/m1/s1
InChIKeyAFPICVABOCFKOM-FDQIELQPSA-N
MW369.46 g/mol
LogP1.77
Rot. Bonds2

About (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-(methylamino)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol

(3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-(methylamino)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol (PubChem CID 132558610) has the molecular formula C19H31NO6 and a molecular weight of 369.46 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-(methylamino)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-(methylamino)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
PubChem CID132558610
Molecular FormulaC19H31NO6
Molecular Weight369.46 g/mol
Exact Mass369.22
IUPAC Name(3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-(methylamino)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
SMILESCN[C@]1(O)[C@@H]([C@H]2COC3(CCCCC3)O2)O[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C19H31NO6/c1-20-19(21)14(13-12-22-17(24-13)8-4-2-5-9-17)23-16-15(19)25-18(26-16)10-6-3-7-11-18/h13-16,20-21H,2-12H2,1H3/t13-,14-,15+,16-,19+/m1/s1
InChIKeyAFPICVABOCFKOM-FDQIELQPSA-N
XLogP1.77
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-(methylamino)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-(methylamino)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-(methylamino)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol (CID 132558610) is (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-(methylamino)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-(methylamino)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-(methylamino)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol is CN[C@]1(O)[C@@H]([C@H]2COC3(CCCCC3)O2)O[C@@H]2OC3(CCCCC3)O[C@@H]21.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-(methylamino)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
The InChIKey is AFPICVABOCFKOM-FDQIELQPSA-N. The full InChI is InChI=1S/C19H31NO6/c1-20-19(21)14(13-12-22-17(24-13)8-4-2-5-9-17)23-16-15(19)25-18(26-16)10-6-3-7-11-18/h13-16,20-21H,2-12H2,1H3/t13-,14-,15+,16-,19+/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-(methylamino)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol?
(3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-(methylamino)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol has a molecular weight of 369.46 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-(methylamino)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol is sourced from PubChem (CID 132558610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).