(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-(oxan-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

C18H31NO3 — CID 97387462

IUPAC(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-(oxan-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESC1CO[C@H]2CCN(C3CCOCC3)C[C@]2(COCC2CC2)C1
InChIInChI=1S/C18H31NO3/c1-7-18(14-21-12-15-2-3-15)13-19(8-4-17(18)22-9-1)16-5-10-20-11-6-16/h15-17H,1-14H2/t17-,18-/m0/s1
InChIKeyDVHZQLDZPYBQJF-ROUUACIJSA-N
MW309.45 g/mol
LogP2.46
Rot. Bonds5

About (4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-(oxan-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-(oxan-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 97387462) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is (4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-(oxan-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-(oxan-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID97387462
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-(oxan-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESC1CO[C@H]2CCN(C3CCOCC3)C[C@]2(COCC2CC2)C1
InChIInChI=1S/C18H31NO3/c1-7-18(14-21-12-15-2-3-15)13-19(8-4-17(18)22-9-1)16-5-10-20-11-6-16/h15-17H,1-14H2/t17-,18-/m0/s1
InChIKeyDVHZQLDZPYBQJF-ROUUACIJSA-N
XLogP2.46
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-(oxan-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-(oxan-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-(oxan-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 97387462) is (4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-(oxan-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-(oxan-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-(oxan-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is C1CO[C@H]2CCN(C3CCOCC3)C[C@]2(COCC2CC2)C1.
What is the InChIKey of (4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-(oxan-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is DVHZQLDZPYBQJF-ROUUACIJSA-N. The full InChI is InChI=1S/C18H31NO3/c1-7-18(14-21-12-15-2-3-15)13-19(8-4-17(18)22-9-1)16-5-10-20-11-6-16/h15-17H,1-14H2/t17-,18-/m0/s1.
What are the key properties of (4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-(oxan-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-(oxan-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 309.45 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-(oxan-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 97387462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).