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

C23H30Cl2O5 — CID 11453879

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]methyl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C[C@]2(C)[C@@H](C)CC[C@]3(C)[C@H]2CCCC32OCCO2)C(=O)C(Cl)=C(Cl)C1=O
InChIInChI=1S/C23H30Cl2O5/c1-13-7-9-22(3)15(6-5-8-23(22)29-10-11-30-23)21(13,2)12-14-18(26)16(24)17(25)19(27)20(14)28-4/h13,15H,5-12H2,1-4H3/t13-,15-,21+,22+/m0/s1
InChIKeyOJSOIXNREAWFNM-QEBWYSDHSA-N
MW457.39 g/mol
LogP5.10
Rot. Bonds3

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]methyl]-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]methyl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 11453879) has the molecular formula C23H30Cl2O5 and a molecular weight of 457.39 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]methyl]-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]methyl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID11453879
Molecular FormulaC23H30Cl2O5
Molecular Weight457.39 g/mol
Exact Mass456.15
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]methyl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C[C@]2(C)[C@@H](C)CC[C@]3(C)[C@H]2CCCC32OCCO2)C(=O)C(Cl)=C(Cl)C1=O
InChIInChI=1S/C23H30Cl2O5/c1-13-7-9-22(3)15(6-5-8-23(22)29-10-11-30-23)21(13,2)12-14-18(26)16(24)17(25)19(27)20(14)28-4/h13,15H,5-12H2,1-4H3/t13-,15-,21+,22+/m0/s1
InChIKeyOJSOIXNREAWFNM-QEBWYSDHSA-N
XLogP5.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.39
LogP ≤ 55.10
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]methyl]-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]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione
CID 102376425
(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
(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',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
(1R,4aS,5R,6S,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
CID 23252174
2-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 10831179
[(6S,7S)-6,7-dimethyl-1,4-dioxaspiro[4.5]decan-6-yl]methanol
CID 131857309
(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
(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
(E)-5-(5-hydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid
CID 14193914
(4aS,5R,6R,8aS)-5-[(2,5-dimethoxyphenyl)methyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 15275969
8-ethyl-6,6-dimethyl-1,4-dioxaspiro[4.5]decan-7-one
CID 135272614

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]methyl]-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]methyl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione (CID 11453879) 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]methyl]-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]methyl]-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]methyl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione is COC1=C(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]methyl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is OJSOIXNREAWFNM-QEBWYSDHSA-N. The full InChI is InChI=1S/C23H30Cl2O5/c1-13-7-9-22(3)15(6-5-8-23(22)29-10-11-30-23)21(13,2)12-14-18(26)16(24)17(25)19(27)20(14)28-4/h13,15H,5-12H2,1-4H3/t13-,15-,21+,22+/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]methyl]-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]methyl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 457.39 g/mol, XLogP of 5.10, 3 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]methyl]-5,6-dichloro-3-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11453879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).