[(4aR,5S,8aS)-5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methylmercury;acetic acid

C20H31HgO6 — CID 10875464

IUPAC[(4aR,5S,8aS)-5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methylmercury;acetic acid
SMILESCC(=O)O.COC(=O)CC1=C(C[Hg])CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]12C
InChIInChI=1S/C18H27O4.C2H4O2.Hg/c1-12-7-8-14-17(2,13(12)11-15(19)21-4)9-6-10-18(14,3)16(20)22-5;1-2(3)4;/h14H,1,6-11H2,2-5H3;1H3,(H,3,4);/t14-,17-,18+;;/m1../s1
InChIKeyCUHLCSBGBCTTQQ-JCIWTIDGSA-N
MW568.05 g/mol
LogP3.68
Rot. Bonds4

About [(4aR,5S,8aS)-5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methylmercury;acetic acid

[(4aR,5S,8aS)-5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methylmercury;acetic acid (PubChem CID 10875464) has the molecular formula C20H31HgO6 and a molecular weight of 568.05 g/mol. Its IUPAC name is [(4aR,5S,8aS)-5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methylmercury;acetic acid.

Molecular Properties

Compound Name[(4aR,5S,8aS)-5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methylmercury;acetic acid
PubChem CID10875464
Molecular FormulaC20H31HgO6
Molecular Weight568.05 g/mol
Exact Mass569.18
IUPAC Name[(4aR,5S,8aS)-5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methylmercury;acetic acid
SMILESCC(=O)O.COC(=O)CC1=C(C[Hg])CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]12C
InChIInChI=1S/C18H27O4.C2H4O2.Hg/c1-12-7-8-14-17(2,13(12)11-15(19)21-4)9-6-10-18(14,3)16(20)22-5;1-2(3)4;/h14H,1,6-11H2,2-5H3;1H3,(H,3,4);/t14-,17-,18+;;/m1../s1
InChIKeyCUHLCSBGBCTTQQ-JCIWTIDGSA-N
XLogP3.68
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.05
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,4aR)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 59678403
methyl 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;methyl (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 159358556
methyl 6-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59937048
methyl (1R,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 10958001
methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 175611597
methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methylpent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10903245
methyl (4S,5R,9R,13R,16R)-16-hydroxy-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate
CID 100583964
methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 618154
methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 71666580
methyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate
CID 56776219
methyl (1R,4aR,7R,8aR,10aS)-7-(hydroxymethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 10639446

Frequently Asked Questions

What is the IUPAC name of [(4aR,5S,8aS)-5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methylmercury;acetic acid?
The IUPAC name of [(4aR,5S,8aS)-5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methylmercury;acetic acid (CID 10875464) is [(4aR,5S,8aS)-5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methylmercury;acetic acid.
What is the SMILES notation for [(4aR,5S,8aS)-5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methylmercury;acetic acid?
The canonical SMILES for [(4aR,5S,8aS)-5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methylmercury;acetic acid is CC(=O)O.COC(=O)CC1=C(C[Hg])CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]12C.
What is the InChIKey of [(4aR,5S,8aS)-5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methylmercury;acetic acid?
The InChIKey is CUHLCSBGBCTTQQ-JCIWTIDGSA-N. The full InChI is InChI=1S/C18H27O4.C2H4O2.Hg/c1-12-7-8-14-17(2,13(12)11-15(19)21-4)9-6-10-18(14,3)16(20)22-5;1-2(3)4;/h14H,1,6-11H2,2-5H3;1H3,(H,3,4);/t14-,17-,18+;;/m1../s1.
What are the key properties of [(4aR,5S,8aS)-5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methylmercury;acetic acid?
[(4aR,5S,8aS)-5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methylmercury;acetic acid has a molecular weight of 568.05 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5S,8aS)-5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methylmercury;acetic acid is sourced from PubChem (CID 10875464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).