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

C13H20O2 — CID 126659535

IUPAC(1R,3aR,9aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
SMILESC[C@H]1OC(=O)[C@@H]2CC3CCCCC3C[C@H]12
InChIInChI=1S/C13H20O2/c1-8-11-6-9-4-2-3-5-10(9)7-12(11)13(14)15-8/h8-12H,2-7H2,1H3/t8-,9?,10?,11-,12-/m1/s1
InChIKeyVDDGZEPCIKTXHT-URVOOWSZSA-N
MW208.30 g/mol
LogP2.76
Rot. Bonds

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

(1R,3aR,9aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one (PubChem CID 126659535) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (1R,3aR,9aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name(1R,3aR,9aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
PubChem CID126659535
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(1R,3aR,9aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
SMILESC[C@H]1OC(=O)[C@@H]2CC3CCCCC3C[C@H]12
InChIInChI=1S/C13H20O2/c1-8-11-6-9-4-2-3-5-10(9)7-12(11)13(14)15-8/h8-12H,2-7H2,1H3/t8-,9?,10?,11-,12-/m1/s1
InChIKeyVDDGZEPCIKTXHT-URVOOWSZSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3R,3aS,6R,9aR)-6-amino-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 163471269
6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 143261956
(6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 145100226
(6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;ethane;methanol
CID 145100225
(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde
CID 134836296
(3R,3aS,4S,4aR,8aS,9aR)-4-(hydroxymethyl)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 58985810
(8aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;2-ethenyl-5-(3-fluorophenyl)pyridine;methanamine
CID 145386408
(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,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
2-methoxy-4-oxatricyclo[4.3.0.03,8]nonan-5-one
CID 89483849
(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-ethenyl-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 11544606

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,9aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of (1R,3aR,9aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one (CID 126659535) is (1R,3aR,9aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for (1R,3aR,9aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for (1R,3aR,9aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one is C[C@H]1OC(=O)[C@@H]2CC3CCCCC3C[C@H]12.
What is the InChIKey of (1R,3aR,9aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is VDDGZEPCIKTXHT-URVOOWSZSA-N. The full InChI is InChI=1S/C13H20O2/c1-8-11-6-9-4-2-3-5-10(9)7-12(11)13(14)15-8/h8-12H,2-7H2,1H3/t8-,9?,10?,11-,12-/m1/s1.
What are the key properties of (1R,3aR,9aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one?
(1R,3aR,9aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 208.30 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,9aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 126659535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).