[(2R,4aR)-6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 9,10-dioxoanthracene-1-carboxylate

C25H23ClO4 — CID 70396570

IUPAC[(2R,4aR)-6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 9,10-dioxoanthracene-1-carboxylate
SMILESO=C(O[C@@H]1CC[C@@H]2CC(Cl)CCC2C1)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H23ClO4/c26-16-10-8-15-13-17(11-9-14(15)12-16)30-25(29)21-7-3-6-20-22(21)24(28)19-5-2-1-4-18(19)23(20)27/h1-7,14-17H,8-13H2/t14-,15?,16?,17-/m1/s1
InChIKeyRSYJCXRIYXCVDG-RDHHWEPZSA-N
MW422.91 g/mol
LogP5.20
Rot. Bonds2

About [(2R,4aR)-6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 9,10-dioxoanthracene-1-carboxylate

[(2R,4aR)-6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 9,10-dioxoanthracene-1-carboxylate (PubChem CID 70396570) has the molecular formula C25H23ClO4 and a molecular weight of 422.91 g/mol. Its IUPAC name is [(2R,4aR)-6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name[(2R,4aR)-6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 9,10-dioxoanthracene-1-carboxylate
PubChem CID70396570
Molecular FormulaC25H23ClO4
Molecular Weight422.91 g/mol
Exact Mass422.13
IUPAC Name[(2R,4aR)-6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 9,10-dioxoanthracene-1-carboxylate
SMILESO=C(O[C@@H]1CC[C@@H]2CC(Cl)CCC2C1)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H23ClO4/c26-16-10-8-15-13-17(11-9-14(15)12-16)30-25(29)21-7-3-6-20-22(21)24(28)19-5-2-1-4-18(19)23(20)27/h1-7,14-17H,8-13H2/t14-,15?,16?,17-/m1/s1
InChIKeyRSYJCXRIYXCVDG-RDHHWEPZSA-N
XLogP5.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.91
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(2R,4aR)-6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 9,10-dioxoanthracene-1-carboxylate with MolForge

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Related Compounds

(6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate
CID 14645649
(6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-4-ethylsulfanyl-9,10-dioxoanthracene-2-carboxylate
CID 14548734
[(2R,4aR)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-methylsulfanyl-9,10-dioxoanthracene-2-carboxylate
CID 18635905
(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-9,10-dioxo-4-phenylsulfanylanthracene-2-carboxylate
CID 19838592
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-butylsulfanyl-9,10-dioxoanthracene-2-carboxylate
CID 14548727
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate
CID 19838610
9-oxofluorene-4-carbonyl chloride
CID 610142
[(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate
CID 18635899
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969917
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7427415
12-(9-oxofluorene-4-carbonyl)oxydodecyl 9-oxofluorene-4-carboxylate
CID 122493784
cyclopropyl 2-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 123444517

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR)-6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of [(2R,4aR)-6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 9,10-dioxoanthracene-1-carboxylate (CID 70396570) is [(2R,4aR)-6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for [(2R,4aR)-6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for [(2R,4aR)-6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 9,10-dioxoanthracene-1-carboxylate is O=C(O[C@@H]1CC[C@@H]2CC(Cl)CCC2C1)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [(2R,4aR)-6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is RSYJCXRIYXCVDG-RDHHWEPZSA-N. The full InChI is InChI=1S/C25H23ClO4/c26-16-10-8-15-13-17(11-9-14(15)12-16)30-25(29)21-7-3-6-20-22(21)24(28)19-5-2-1-4-18(19)23(20)27/h1-7,14-17H,8-13H2/t14-,15?,16?,17-/m1/s1.
What are the key properties of [(2R,4aR)-6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 9,10-dioxoanthracene-1-carboxylate?
[(2R,4aR)-6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 422.91 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR)-6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 70396570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).