1,3,4,4a,4b,5,6,6a,7,9,10,10a-dodecahydronaphtho[2,1-f]isochromen-8-one

C17H22O2 — CID 91440841

IUPAC1,3,4,4a,4b,5,6,6a,7,9,10,10a-dodecahydronaphtho[2,1-f]isochromen-8-one
SMILESO=C1CCC2C3=CC=C4COCCC4C3CCC2C1
InChIInChI=1S/C17H22O2/c18-13-3-6-14-11(9-13)1-4-17-15-7-8-19-10-12(15)2-5-16(14)17/h2,5,11,14-15,17H,1,3-4,6-10H2
InChIKeyZHEHAFHBGMNFSK-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.28
Rot. Bonds

About 1,3,4,4a,4b,5,6,6a,7,9,10,10a-dodecahydronaphtho[2,1-f]isochromen-8-one

1,3,4,4a,4b,5,6,6a,7,9,10,10a-dodecahydronaphtho[2,1-f]isochromen-8-one (PubChem CID 91440841) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1,3,4,4a,4b,5,6,6a,7,9,10,10a-dodecahydronaphtho[2,1-f]isochromen-8-one.

Molecular Properties

Compound Name1,3,4,4a,4b,5,6,6a,7,9,10,10a-dodecahydronaphtho[2,1-f]isochromen-8-one
PubChem CID91440841
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name1,3,4,4a,4b,5,6,6a,7,9,10,10a-dodecahydronaphtho[2,1-f]isochromen-8-one
SMILESO=C1CCC2C3=CC=C4COCCC4C3CCC2C1
InChIInChI=1S/C17H22O2/c18-13-3-6-14-11(9-13)1-4-17-15-7-8-19-10-12(15)2-5-16(14)17/h2,5,11,14-15,17H,1,3-4,6-10H2
InChIKeyZHEHAFHBGMNFSK-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,3,4,4a,4b,5,6,6a,7,9,10,10a-dodecahydronaphtho[2,1-f]isochromen-8-one with MolForge

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Related Compounds

(4aS,4bS,6aS,10aS,10bS)-4a,6a-dimethyl-7-pentoxy-4,4b,5,6,7,10,10a,10b,11,12-decahydro-3H-chrysen-2-one
CID 12783257
(8R,9S,10R,13S,14S,17S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one
CID 56992095
4,4a,4b,5,6,6a,7,9,10,10a-decahydro-3H-naphtho[2,1-f]isochromene-1,8-dione
CID 69045237
4,4a,4b,5,6,6a,7,9-octahydro-3H-naphtho[2,1-f]isochromene-1,8-dione
CID 69045239
3,4,4a,4b,6a,7,8,9-octahydro-1H-naphtho[3,4-f]isochromene-5,6-dione
CID 69248556
6-Methoxy-8-methyl-6,7,7a,8,9,11-hexahydrobenzo[a]phenalen-10-one
CID 88652784
(8R,9S,10R,13S,14S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one
CID 173303173
[(1S,4R,4aR,4bR,8aS,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-7-oxo-4,4a,5,6,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate
CID 10736255
(3E)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethylidene)-5,6,7,8-tetrahydrochromen-4-one
CID 24870080
(1S,2S,7S,9R,10R,13S)-15-oxatetracyclo[7.4.1.110,13.02,7]pentadec-11-en-14-one
CID 177410419
(1R,2R,7R,9S,10S,13R)-15-oxatetracyclo[7.4.1.110,13.02,7]pentadec-11-en-14-one
CID 177621674

Frequently Asked Questions

What is the IUPAC name of 1,3,4,4a,4b,5,6,6a,7,9,10,10a-dodecahydronaphtho[2,1-f]isochromen-8-one?
The IUPAC name of 1,3,4,4a,4b,5,6,6a,7,9,10,10a-dodecahydronaphtho[2,1-f]isochromen-8-one (CID 91440841) is 1,3,4,4a,4b,5,6,6a,7,9,10,10a-dodecahydronaphtho[2,1-f]isochromen-8-one.
What is the SMILES notation for 1,3,4,4a,4b,5,6,6a,7,9,10,10a-dodecahydronaphtho[2,1-f]isochromen-8-one?
The canonical SMILES for 1,3,4,4a,4b,5,6,6a,7,9,10,10a-dodecahydronaphtho[2,1-f]isochromen-8-one is O=C1CCC2C3=CC=C4COCCC4C3CCC2C1.
What is the InChIKey of 1,3,4,4a,4b,5,6,6a,7,9,10,10a-dodecahydronaphtho[2,1-f]isochromen-8-one?
The InChIKey is ZHEHAFHBGMNFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c18-13-3-6-14-11(9-13)1-4-17-15-7-8-19-10-12(15)2-5-16(14)17/h2,5,11,14-15,17H,1,3-4,6-10H2.
What are the key properties of 1,3,4,4a,4b,5,6,6a,7,9,10,10a-dodecahydronaphtho[2,1-f]isochromen-8-one?
1,3,4,4a,4b,5,6,6a,7,9,10,10a-dodecahydronaphtho[2,1-f]isochromen-8-one has a molecular weight of 258.36 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,4a,4b,5,6,6a,7,9,10,10a-dodecahydronaphtho[2,1-f]isochromen-8-one is sourced from PubChem (CID 91440841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).