(4aS,8aS)-4a-(cyclopentylmethoxymethyl)-6-(furan-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

C20H31NO3 — CID 98816463

IUPAC(4aS,8aS)-4a-(cyclopentylmethoxymethyl)-6-(furan-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESc1cc(CN2CC[C@@H]3OCCC[C@@]3(COCC3CCCC3)C2)co1
InChIInChI=1S/C20H31NO3/c1-2-5-17(4-1)13-23-16-20-8-3-10-24-19(20)6-9-21(15-20)12-18-7-11-22-14-18/h7,11,14,17,19H,1-6,8-10,12-13,15-16H2/t19-,20-/m0/s1
InChIKeyZPCCGJGMBOWHNR-PMACEKPBSA-N
MW333.47 g/mol
LogP3.86
Rot. Bonds6

About (4aS,8aS)-4a-(cyclopentylmethoxymethyl)-6-(furan-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

(4aS,8aS)-4a-(cyclopentylmethoxymethyl)-6-(furan-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 98816463) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is (4aS,8aS)-4a-(cyclopentylmethoxymethyl)-6-(furan-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,8aS)-4a-(cyclopentylmethoxymethyl)-6-(furan-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID98816463
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name(4aS,8aS)-4a-(cyclopentylmethoxymethyl)-6-(furan-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESc1cc(CN2CC[C@@H]3OCCC[C@@]3(COCC3CCCC3)C2)co1
InChIInChI=1S/C20H31NO3/c1-2-5-17(4-1)13-23-16-20-8-3-10-24-19(20)6-9-21(15-20)12-18-7-11-22-14-18/h7,11,14,17,19H,1-6,8-10,12-13,15-16H2/t19-,20-/m0/s1
InChIKeyZPCCGJGMBOWHNR-PMACEKPBSA-N
XLogP3.86
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-4a-(cyclopentylmethoxymethyl)-6-(furan-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine with MolForge

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Related Compounds

4a-(cyclopentylmethoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131648089
(4aR,8aR)-4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124519746
4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131638953
(4aS,8aR)-4a-(cyclobutylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810781
4a-(cyclopropylmethoxymethyl)-6-(thiophen-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155850027
(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124519736
(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810685
4a-(cyclopropylmethoxymethyl)-6-(pyridin-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155845712
4a-(cyclopropylmethoxymethyl)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155859538
[4a-(cyclopentylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 134078473
(4aS,8aS)-4a-(ethoxymethyl)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97379525
(4aR,8aS)-6-[(4-methoxyphenyl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97379626

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4a-(cyclopentylmethoxymethyl)-6-(furan-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (4aS,8aS)-4a-(cyclopentylmethoxymethyl)-6-(furan-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 98816463) is (4aS,8aS)-4a-(cyclopentylmethoxymethyl)-6-(furan-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aS,8aS)-4a-(cyclopentylmethoxymethyl)-6-(furan-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aS,8aS)-4a-(cyclopentylmethoxymethyl)-6-(furan-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is c1cc(CN2CC[C@@H]3OCCC[C@@]3(COCC3CCCC3)C2)co1.
What is the InChIKey of (4aS,8aS)-4a-(cyclopentylmethoxymethyl)-6-(furan-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is ZPCCGJGMBOWHNR-PMACEKPBSA-N. The full InChI is InChI=1S/C20H31NO3/c1-2-5-17(4-1)13-23-16-20-8-3-10-24-19(20)6-9-21(15-20)12-18-7-11-22-14-18/h7,11,14,17,19H,1-6,8-10,12-13,15-16H2/t19-,20-/m0/s1.
What are the key properties of (4aS,8aS)-4a-(cyclopentylmethoxymethyl)-6-(furan-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aS,8aS)-4a-(cyclopentylmethoxymethyl)-6-(furan-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 333.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4a-(cyclopentylmethoxymethyl)-6-(furan-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 98816463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).