(3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(pyridin-4-ylmethoxy)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

C19H25NO3 — CID 139962027

IUPAC(3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(pyridin-4-ylmethoxy)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](OCc3ccncc3)[C@H]12
InChIInChI=1S/C19H25NO3/c1-12-17-16(19(21)23-12)10-14-4-2-3-5-15(14)18(17)22-11-13-6-8-20-9-7-13/h6-9,12,14-18H,2-5,10-11H2,1H3/t12-,14+,15-,16-,17+,18+/m0/s1
InChIKeyNHUBGUVYMOLWBR-DZROGXKWSA-N
MW315.41 g/mol
LogP3.35
Rot. Bonds3

About (3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(pyridin-4-ylmethoxy)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

(3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(pyridin-4-ylmethoxy)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 139962027) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(pyridin-4-ylmethoxy)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(pyridin-4-ylmethoxy)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID139962027
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(pyridin-4-ylmethoxy)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](OCc3ccncc3)[C@H]12
InChIInChI=1S/C19H25NO3/c1-12-17-16(19(21)23-12)10-14-4-2-3-5-15(14)18(17)22-11-13-6-8-20-9-7-13/h6-9,12,14-18H,2-5,10-11H2,1H3/t12-,14+,15-,16-,17+,18+/m0/s1
InChIKeyNHUBGUVYMOLWBR-DZROGXKWSA-N
XLogP3.35
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(pyridin-4-ylmethoxy)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(pyridin-4-ylmethoxy)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of (3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(pyridin-4-ylmethoxy)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (CID 139962027) is (3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(pyridin-4-ylmethoxy)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for (3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(pyridin-4-ylmethoxy)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for (3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(pyridin-4-ylmethoxy)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](OCc3ccncc3)[C@H]12.
What is the InChIKey of (3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(pyridin-4-ylmethoxy)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is NHUBGUVYMOLWBR-DZROGXKWSA-N. The full InChI is InChI=1S/C19H25NO3/c1-12-17-16(19(21)23-12)10-14-4-2-3-5-15(14)18(17)22-11-13-6-8-20-9-7-13/h6-9,12,14-18H,2-5,10-11H2,1H3/t12-,14+,15-,16-,17+,18+/m0/s1.
What are the key properties of (3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(pyridin-4-ylmethoxy)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
(3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(pyridin-4-ylmethoxy)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 315.41 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(pyridin-4-ylmethoxy)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 139962027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).