[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-benzodioxol-5-yl)methanone

C18H23NO5 — CID 97363072

IUPAC[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESCOC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccc3c(c1)OCO3)C2
InChIInChI=1S/C18H23NO5/c1-21-11-18-6-2-8-22-16(18)5-7-19(10-18)17(20)13-3-4-14-15(9-13)24-12-23-14/h3-4,9,16H,2,5-8,10-12H2,1H3/t16-,18+/m1/s1
InChIKeyVHGLRMWPVAHQRJ-AEFFLSMTSA-N
MW333.38 g/mol
LogP2.07
Rot. Bonds3

About [(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-benzodioxol-5-yl)methanone

[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 97363072) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is [(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID97363072
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESCOC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccc3c(c1)OCO3)C2
InChIInChI=1S/C18H23NO5/c1-21-11-18-6-2-8-22-16(18)5-7-19(10-18)17(20)13-3-4-14-15(9-13)24-12-23-14/h3-4,9,16H,2,5-8,10-12H2,1H3/t16-,18+/m1/s1
InChIKeyVHGLRMWPVAHQRJ-AEFFLSMTSA-N
XLogP2.07
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-benzodioxol-5-yl)methanone with MolForge

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Related Compounds

[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 97363235
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(3-chloro-4-methoxyphenyl)methanone
CID 131660294
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 97363240
[(3aR,7aS)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-(3,4-dimethylphenyl)methanone
CID 124788797
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-3-ylmethanone
CID 131660194
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methylfuran-2-yl)methanone
CID 97379498
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-quinolin-3-ylmethanone
CID 97363098
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 131658890
4a-(methoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide
CID 131650066
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97363120
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-2-ylmethanone
CID 131648914
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone
CID 131643536

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-benzodioxol-5-yl)methanone (CID 97363072) is [(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-benzodioxol-5-yl)methanone is COC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccc3c(c1)OCO3)C2.
What is the InChIKey of [(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is VHGLRMWPVAHQRJ-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H23NO5/c1-21-11-18-6-2-8-22-16(18)5-7-19(10-18)17(20)13-3-4-14-15(9-13)24-12-23-14/h3-4,9,16H,2,5-8,10-12H2,1H3/t16-,18+/m1/s1.
What are the key properties of [(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-benzodioxol-5-yl)methanone?
[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 333.38 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 97363072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).