(4aS,8aR)-6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

C15H27NO2 — CID 97379591

IUPAC(4aS,8aR)-6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCCOC[C@@]12CCCO[C@@H]1CCN(CC1CC1)C2
InChIInChI=1S/C15H27NO2/c1-2-17-12-15-7-3-9-18-14(15)6-8-16(11-15)10-13-4-5-13/h13-14H,2-12H2,1H3/t14-,15+/m1/s1
InChIKeyVOVNQHXCLCNOQM-CABCVRRESA-N
MW253.39 g/mol
LogP2.30
Rot. Bonds5

About (4aS,8aR)-6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

(4aS,8aR)-6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 97379591) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (4aS,8aR)-6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,8aR)-6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID97379591
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name(4aS,8aR)-6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCCOC[C@@]12CCCO[C@@H]1CCN(CC1CC1)C2
InChIInChI=1S/C15H27NO2/c1-2-17-12-15-7-3-9-18-14(15)6-8-16(11-15)10-13-4-5-13/h13-14H,2-12H2,1H3/t14-,15+/m1/s1
InChIKeyVOVNQHXCLCNOQM-CABCVRRESA-N
XLogP2.30
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (4aS,8aR)-6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 97379591) is (4aS,8aR)-6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aS,8aR)-6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aS,8aR)-6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is CCOC[C@@]12CCCO[C@@H]1CCN(CC1CC1)C2.
What is the InChIKey of (4aS,8aR)-6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is VOVNQHXCLCNOQM-CABCVRRESA-N. The full InChI is InChI=1S/C15H27NO2/c1-2-17-12-15-7-3-9-18-14(15)6-8-16(11-15)10-13-4-5-13/h13-14H,2-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of (4aS,8aR)-6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aS,8aR)-6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 253.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(cyclopropylmethyl)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 97379591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).