sodium [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] sulfate

C22H29NaO7S — CID 44566740

IUPACsodium [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] sulfate
SMILESCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1Cc1cc(O)c(O)c(C=O)c1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H30O7S.Na/c1-13-6-7-18-21(2,3)8-5-9-22(18,4)16(13)10-14-11-17(24)19(25)15(12-23)20(14)29-30(26,27)28;/h6,11-12,16,18,24-25H,5,7-10H2,1-4H3,(H,26,27,28);/q;+1/p-1/t16-,18-,22+;/m0./s1
InChIKeyOBZGWTUHUUZXCJ-FNKCKCLTSA-M
MW460.52 g/mol
LogP1.09
Rot. Bonds5

About sodium [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] sulfate

sodium [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] sulfate (PubChem CID 44566740) has the molecular formula C22H29NaO7S and a molecular weight of 460.52 g/mol. Its IUPAC name is sodium [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] sulfate.

Molecular Properties

Compound Namesodium [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] sulfate
PubChem CID44566740
Molecular FormulaC22H29NaO7S
Molecular Weight460.52 g/mol
Exact Mass460.15
IUPAC Namesodium [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] sulfate
SMILESCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1Cc1cc(O)c(O)c(C=O)c1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H30O7S.Na/c1-13-6-7-18-21(2,3)8-5-9-22(18,4)16(13)10-14-11-17(24)19(25)15(12-23)20(14)29-30(26,27)28;/h6,11-12,16,18,24-25H,5,7-10H2,1-4H3,(H,26,27,28);/q;+1/p-1/t16-,18-,22+;/m0./s1
InChIKeyOBZGWTUHUUZXCJ-FNKCKCLTSA-M
XLogP1.09
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] sulfate?
The IUPAC name of sodium [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] sulfate (CID 44566740) is sodium [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] sulfate.
What is the SMILES notation for sodium [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] sulfate?
The canonical SMILES for sodium [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] sulfate is CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1Cc1cc(O)c(O)c(C=O)c1OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] sulfate?
The InChIKey is OBZGWTUHUUZXCJ-FNKCKCLTSA-M. The full InChI is InChI=1S/C22H30O7S.Na/c1-13-6-7-18-21(2,3)8-5-9-22(18,4)16(13)10-14-11-17(24)19(25)15(12-23)20(14)29-30(26,27)28;/h6,11-12,16,18,24-25H,5,7-10H2,1-4H3,(H,26,27,28);/q;+1/p-1/t16-,18-,22+;/m0./s1.
What are the key properties of sodium [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] sulfate?
sodium [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] sulfate has a molecular weight of 460.52 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [6-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-formyl-3,4-dihydroxyphenyl] sulfate is sourced from PubChem (CID 44566740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).