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

C14H24O2 — CID 142000455

IUPAC(3aR,9aS)-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;ethane
SMILESCC.O=C1C2CCCCC2C[C@@H]2COC[C@H]12
InChIInChI=1S/C12H18O2.C2H6/c13-12-10-4-2-1-3-8(10)5-9-6-14-7-11(9)12;1-2/h8-11H,1-7H2;1-2H3/t8?,9-,10?,11+;/m1./s1
InChIKeyWLQCCWFVXROMLZ-PHDFLIOYSA-N
MW224.34 g/mol
LogP3.05
Rot. Bonds

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

(3aR,9aS)-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;ethane (PubChem CID 142000455) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (3aR,9aS)-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;ethane.

Molecular Properties

Compound Name(3aR,9aS)-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;ethane
PubChem CID142000455
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(3aR,9aS)-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;ethane
SMILESCC.O=C1C2CCCCC2C[C@@H]2COC[C@H]12
InChIInChI=1S/C12H18O2.C2H6/c13-12-10-4-2-1-3-8(10)5-9-6-14-7-11(9)12;1-2/h8-11H,1-7H2;1-2H3/t8?,9-,10?,11+;/m1./s1
InChIKeyWLQCCWFVXROMLZ-PHDFLIOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(1S,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-one
CID 132503865
trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one
CID 36691423
3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane
CID 91262896
(3aS,7aR)-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-one
CID 130835373
ethane;3-oxabicyclo[3.1.0]hexane
CID 177000090
2,3-diethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 143415964
2-cycloheptyl-7-methylcycloheptan-1-one
CID 154083547
tricyclo[5.3.1.12,6]dodecane-11,12-dione
CID 605937
1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-4-methylidene-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran
CID 159619787
(1R,2S,5R,6S)-10-oxatricyclo[4.3.2.12,5]dodecan-11-one
CID 10352283
(8R)-3-(methylamino)bicyclo[6.1.0]nonan-2-one
CID 142060892
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid
CID 144775444

Frequently Asked Questions

What is the IUPAC name of (3aR,9aS)-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;ethane?
The IUPAC name of (3aR,9aS)-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;ethane (CID 142000455) is (3aR,9aS)-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;ethane.
What is the SMILES notation for (3aR,9aS)-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;ethane?
The canonical SMILES for (3aR,9aS)-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;ethane is CC.O=C1C2CCCCC2C[C@@H]2COC[C@H]12.
What is the InChIKey of (3aR,9aS)-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;ethane?
The InChIKey is WLQCCWFVXROMLZ-PHDFLIOYSA-N. The full InChI is InChI=1S/C12H18O2.C2H6/c13-12-10-4-2-1-3-8(10)5-9-6-14-7-11(9)12;1-2/h8-11H,1-7H2;1-2H3/t8?,9-,10?,11+;/m1./s1.
What are the key properties of (3aR,9aS)-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;ethane?
(3aR,9aS)-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;ethane has a molecular weight of 224.34 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aS)-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;ethane is sourced from PubChem (CID 142000455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).