2-[(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione

C22H28Cl2O5 — CID 102376425

IUPAC2-[(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C([C@]2(C)[C@@H](C)CC[C@]3(C)[C@H]2CCCC32OCCO2)C(=O)C(Cl)=C(Cl)C1=O
InChIInChI=1S/C22H28Cl2O5/c1-12-7-9-20(2)13(6-5-8-22(20)28-10-11-29-22)21(12,3)14-17(25)15(23)16(24)18(26)19(14)27-4/h12-13H,5-11H2,1-4H3/t12-,13+,20+,21+/m0/s1
InChIKeyAHOSEZVEIKASOG-GQSHPZAJSA-N
MW443.37 g/mol
LogP4.71
Rot. Bonds2

About 2-[(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione

2-[(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 102376425) has the molecular formula C22H28Cl2O5 and a molecular weight of 443.37 g/mol. Its IUPAC name is 2-[(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID102376425
Molecular FormulaC22H28Cl2O5
Molecular Weight443.37 g/mol
Exact Mass442.13
IUPAC Name2-[(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C([C@]2(C)[C@@H](C)CC[C@]3(C)[C@H]2CCCC32OCCO2)C(=O)C(Cl)=C(Cl)C1=O
InChIInChI=1S/C22H28Cl2O5/c1-12-7-9-20(2)13(6-5-8-22(20)28-10-11-29-22)21(12,3)14-17(25)15(23)16(24)18(26)19(14)27-4/h12-13H,5-11H2,1-4H3/t12-,13+,20+,21+/m0/s1
InChIKeyAHOSEZVEIKASOG-GQSHPZAJSA-N
XLogP4.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-[(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

2-[[(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]methyl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione
CID 11453879
(4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
CID 12506826
(1'R,2'S,4'aS,8'aS)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-2'-ol
CID 10516210
[(1'R,2'S,4'aS,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-(5-methoxy-2,2-dimethyl-1,3-benzodioxol-4-yl)methanol
CID 71814906
[(6S,7S)-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]methanol
CID 131857309
(1'S,9'S,10'S,15'S)-5'-ethoxy-9',15'-dimethyl-3'-[(2-methylpropan-2-yl)oxy]spiro[1,3-dioxolane-2,14'-tetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5-triene]-17'-one
CID 71579025
8-ethyl-6,6-dimethyl-1,4-dioxaspiro[4.5]decan-7-one
CID 135272614
(3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one
CID 15309935
(1'S,2'R,7'S,10'S,11'R,12'S)-7'-methyl-11'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,6'-15-oxatetracyclo[10.2.1.01,10.02,7]pentadec-13-ene]-9'-one
CID 11090756
(3R,4S,4aR,8R,8aR)-3,4,8a-trimethyl-4-[(3S)-3-methylpentyl]spiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]
CID 166035430
methyl (1S)-5-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1-hydroxy-3-methoxy-4-oxocyclopent-2-ene-1-carboxylate
CID 102284910
methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate
CID 14337578

Frequently Asked Questions

What is the IUPAC name of 2-[(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione (CID 102376425) is 2-[(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione is COC1=C([C@]2(C)[C@@H](C)CC[C@]3(C)[C@H]2CCCC32OCCO2)C(=O)C(Cl)=C(Cl)C1=O.
What is the InChIKey of 2-[(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is AHOSEZVEIKASOG-GQSHPZAJSA-N. The full InChI is InChI=1S/C22H28Cl2O5/c1-12-7-9-20(2)13(6-5-8-22(20)28-10-11-29-22)21(12,3)14-17(25)15(23)16(24)18(26)19(14)27-4/h12-13H,5-11H2,1-4H3/t12-,13+,20+,21+/m0/s1.
What are the key properties of 2-[(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione?
2-[(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 443.37 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-yl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 102376425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).