(3aR,4S,7R,7aS)-4-methylspiro[3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine-2,1'-cyclohexane]-7-ol

C12H21NO3 — CID 54314980

IUPAC(3aR,4S,7R,7aS)-4-methylspiro[3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine-2,1'-cyclohexane]-7-ol
SMILESC[C@@H]1NC[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C12H21NO3/c1-8-10-11(9(14)7-13-8)16-12(15-10)5-3-2-4-6-12/h8-11,13-14H,2-7H2,1H3/t8-,9+,10+,11-/m0/s1
InChIKeySNNQMQDVUBERSI-ZDCRXTMVSA-N
MW227.30 g/mol
LogP0.78
Rot. Bonds

About (3aR,4S,7R,7aS)-4-methylspiro[3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine-2,1'-cyclohexane]-7-ol

(3aR,4S,7R,7aS)-4-methylspiro[3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine-2,1'-cyclohexane]-7-ol (PubChem CID 54314980) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-4-methylspiro[3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine-2,1'-cyclohexane]-7-ol.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-4-methylspiro[3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine-2,1'-cyclohexane]-7-ol
PubChem CID54314980
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(3aR,4S,7R,7aS)-4-methylspiro[3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine-2,1'-cyclohexane]-7-ol
SMILESC[C@@H]1NC[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C12H21NO3/c1-8-10-11(9(14)7-13-8)16-12(15-10)5-3-2-4-6-12/h8-11,13-14H,2-7H2,1H3/t8-,9+,10+,11-/m0/s1
InChIKeySNNQMQDVUBERSI-ZDCRXTMVSA-N
XLogP0.78
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,7R,7aS)-4-methylspiro[3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine-2,1'-cyclohexane]-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aS)-4-methylspiro[3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine-2,1'-cyclohexane]-7-ol?
The IUPAC name of (3aR,4S,7R,7aS)-4-methylspiro[3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine-2,1'-cyclohexane]-7-ol (CID 54314980) is (3aR,4S,7R,7aS)-4-methylspiro[3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine-2,1'-cyclohexane]-7-ol.
What is the SMILES notation for (3aR,4S,7R,7aS)-4-methylspiro[3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine-2,1'-cyclohexane]-7-ol?
The canonical SMILES for (3aR,4S,7R,7aS)-4-methylspiro[3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine-2,1'-cyclohexane]-7-ol is C[C@@H]1NC[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]21.
What is the InChIKey of (3aR,4S,7R,7aS)-4-methylspiro[3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine-2,1'-cyclohexane]-7-ol?
The InChIKey is SNNQMQDVUBERSI-ZDCRXTMVSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8-10-11(9(14)7-13-8)16-12(15-10)5-3-2-4-6-12/h8-11,13-14H,2-7H2,1H3/t8-,9+,10+,11-/m0/s1.
What are the key properties of (3aR,4S,7R,7aS)-4-methylspiro[3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine-2,1'-cyclohexane]-7-ol?
(3aR,4S,7R,7aS)-4-methylspiro[3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine-2,1'-cyclohexane]-7-ol has a molecular weight of 227.30 g/mol, XLogP of 0.78, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-4-methylspiro[3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine-2,1'-cyclohexane]-7-ol is sourced from PubChem (CID 54314980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).