(3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl) 2-morpholin-4-ylacetate

C19H29NO5 — CID 10473147

IUPAC(3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl) 2-morpholin-4-ylacetate
SMILESCC1OC(=O)C2CC3CCCCC3C(OC(=O)CN3CCOCC3)C12
InChIInChI=1S/C19H29NO5/c1-12-17-15(19(22)24-12)10-13-4-2-3-5-14(13)18(17)25-16(21)11-20-6-8-23-9-7-20/h12-15,17-18H,2-11H2,1H3
InChIKeyATWRETVKOQJIFH-UHFFFAOYSA-N
MW351.44 g/mol
LogP1.62
Rot. Bonds3

About (3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl) 2-morpholin-4-ylacetate

(3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl) 2-morpholin-4-ylacetate (PubChem CID 10473147) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is (3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl) 2-morpholin-4-ylacetate.

Molecular Properties

Compound Name(3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl) 2-morpholin-4-ylacetate
PubChem CID10473147
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name(3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl) 2-morpholin-4-ylacetate
SMILESCC1OC(=O)C2CC3CCCCC3C(OC(=O)CN3CCOCC3)C12
InChIInChI=1S/C19H29NO5/c1-12-17-15(19(22)24-12)10-13-4-2-3-5-14(13)18(17)25-16(21)11-20-6-8-23-9-7-20/h12-15,17-18H,2-11H2,1H3
InChIKeyATWRETVKOQJIFH-UHFFFAOYSA-N
XLogP1.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl) 2-morpholin-4-ylacetate with MolForge

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Launch Full Analysis

Related Compounds

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(aziridin-1-yl)acetate
CID 170264720
(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
N-[(3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl)methyl]pyridine-2-carboxamide
CID 74822414
(4,4-dimethyl-2-oxooxolan-3-yl) 2-morpholin-4-ylacetate
CID 170264942
(3S,4R)-3-methyl-4-[(E)-2-(1-methyl-4,5-dihydroimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 10286461
6-methyl-N-[(3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl)methyl]pyridine-2-carboxamide
CID 74822954
tert-butyl (2R,6S)-2-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate
CID 102244937
(3S,3aR,4S,4aS,8aR,9aS)-4-[(E)-2-[(2S,6R)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 139962022
(3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(phenylsulfanylmethyl)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 10936440
(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-4-[(Z)-2-(1-methylimidazol-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 11109827
[(3S,4R)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]methyl N-(6-methyl-2-pyridinyl)carbamate
CID 10126324
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-morpholin-4-ylacetate
CID 7420672

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl) 2-morpholin-4-ylacetate?
The IUPAC name of (3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl) 2-morpholin-4-ylacetate (CID 10473147) is (3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl) 2-morpholin-4-ylacetate.
What is the SMILES notation for (3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl) 2-morpholin-4-ylacetate?
The canonical SMILES for (3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl) 2-morpholin-4-ylacetate is CC1OC(=O)C2CC3CCCCC3C(OC(=O)CN3CCOCC3)C12.
What is the InChIKey of (3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl) 2-morpholin-4-ylacetate?
The InChIKey is ATWRETVKOQJIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5/c1-12-17-15(19(22)24-12)10-13-4-2-3-5-14(13)18(17)25-16(21)11-20-6-8-23-9-7-20/h12-15,17-18H,2-11H2,1H3.
What are the key properties of (3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl) 2-morpholin-4-ylacetate?
(3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl) 2-morpholin-4-ylacetate has a molecular weight of 351.44 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl) 2-morpholin-4-ylacetate is sourced from PubChem (CID 10473147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).