[(3aS,3bR,5R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-5-yl] thiocyanate

C19H21NO3S — CID 57207875

IUPAC[(3aS,3bR,5R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-5-yl] thiocyanate
SMILESC[C@]12C=CC(=O)C=C1[C@H](SC#N)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)OC[C@@H]12
InChIInChI=1S/C19H21NO3S/c1-18-5-3-11(21)7-14(18)16(24-10-20)8-12-13(18)4-6-19(2)15(12)9-23-17(19)22/h3,5,7,12-13,15-16H,4,6,8-9H2,1-2H3/t12-,13+,15+,16-,18-,19+/m1/s1
InChIKeyZMSLFVGIZJEKPB-QFJVYWJESA-N
MW343.45 g/mol
LogP3.25
Rot. Bonds1

About [(3aS,3bR,5R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-5-yl] thiocyanate

[(3aS,3bR,5R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-5-yl] thiocyanate (PubChem CID 57207875) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(3aS,3bR,5R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-5-yl] thiocyanate.

Molecular Properties

Compound Name[(3aS,3bR,5R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-5-yl] thiocyanate
PubChem CID57207875
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[(3aS,3bR,5R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-5-yl] thiocyanate
SMILESC[C@]12C=CC(=O)C=C1[C@H](SC#N)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)OC[C@@H]12
InChIInChI=1S/C19H21NO3S/c1-18-5-3-11(21)7-14(18)16(24-10-20)8-12-13(18)4-6-19(2)15(12)9-23-17(19)22/h3,5,7,12-13,15-16H,4,6,8-9H2,1-2H3/t12-,13+,15+,16-,18-,19+/m1/s1
InChIKeyZMSLFVGIZJEKPB-QFJVYWJESA-N
XLogP3.25
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [(3aS,3bR,5R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-5-yl] thiocyanate with MolForge

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Related Compounds

[(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl] thiocyanate
CID 139664466
(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 139664462
(6S,8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 10686591
(3aS,3bR,9aR,9bS,11aS)-6-hydroxy-9a,11a-dimethyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-1,7-dione
CID 67742471
(8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 11681199
(6R,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 11842920
(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 57285233
(6S,10R,13S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10248120
S-[[(3aS,3bR,4R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl]] N,N-dimethylcarbamothioate
CID 57009828
(6R,8S,9S,10R,13R,14S)-6-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
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[(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl] propanoate
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(6S,8R,9S,10R,13S,14S)-6-hexyl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 10547023

Frequently Asked Questions

What is the IUPAC name of [(3aS,3bR,5R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-5-yl] thiocyanate?
The IUPAC name of [(3aS,3bR,5R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-5-yl] thiocyanate (CID 57207875) is [(3aS,3bR,5R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-5-yl] thiocyanate.
What is the SMILES notation for [(3aS,3bR,5R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-5-yl] thiocyanate?
The canonical SMILES for [(3aS,3bR,5R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-5-yl] thiocyanate is C[C@]12C=CC(=O)C=C1[C@H](SC#N)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)OC[C@@H]12.
What is the InChIKey of [(3aS,3bR,5R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-5-yl] thiocyanate?
The InChIKey is ZMSLFVGIZJEKPB-QFJVYWJESA-N. The full InChI is InChI=1S/C19H21NO3S/c1-18-5-3-11(21)7-14(18)16(24-10-20)8-12-13(18)4-6-19(2)15(12)9-23-17(19)22/h3,5,7,12-13,15-16H,4,6,8-9H2,1-2H3/t12-,13+,15+,16-,18-,19+/m1/s1.
What are the key properties of [(3aS,3bR,5R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-5-yl] thiocyanate?
[(3aS,3bR,5R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-5-yl] thiocyanate has a molecular weight of 343.45 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,3bR,5R,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][2]benzofuran-5-yl] thiocyanate is sourced from PubChem (CID 57207875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).