[5-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-3-formyl-2-hydroxy-4-sulfooxyphenyl] hydrogen sulfate

C22H30O10S2 — CID 163031060

About [5-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-3-formyl-2-hydroxy-4-sulfooxyphenyl] hydrogen sulfate

[5-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-3-formyl-2-hydroxy-4-sulfooxyphenyl] hydrogen sulfate (PubChem CID 163031060) has the molecular formula C22H30O10S2 and a molecular weight of 518.61 g/mol. Its IUPAC name is [5-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-3-formyl-2-hydroxy-4-sulfooxyphenyl] hydrogen sulfate.

Molecular Properties

• Compound Name: [5-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-3-formyl-2-hydroxy-4-sulfooxyphenyl] hydrogen sulfate
• PubChem CID: 163031060
• Molecular Formula: C22H30O10S2
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.13
• IUPAC Name: [5-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-3-formyl-2-hydroxy-4-sulfooxyphenyl] hydrogen sulfate
• SMILES: CC1CCC2C(C)(C)CCCC2(C)C1=Cc1cc(OS(=O)(=O)O)c(O)c(C=O)c1OS(=O)(=O)O
• InChI: InChI=1S/C22H30O10S2/c1-13-6-7-18-21(2,3)8-5-9-22(18,4)16(13)10-14-11-17(31-33(25,26)27)19(24)15(12-23)20(14)32-34(28,29)30/h10-13,18,24H,5-9H2,1-4H3,(H,25,26,27)(H,28,29,30)
• InChIKey: VFBOORDDCFDMAN-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 164.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-3-formyl-2-hydroxy-4-sulfooxyphenyl] hydrogen sulfate?

The IUPAC name of [5-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-3-formyl-2-hydroxy-4-sulfooxyphenyl] hydrogen sulfate (CID 163031060) is [5-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-3-formyl-2-hydroxy-4-sulfooxyphenyl] hydrogen sulfate.

What is the SMILES notation for [5-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-3-formyl-2-hydroxy-4-sulfooxyphenyl] hydrogen sulfate?

The canonical SMILES for [5-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-3-formyl-2-hydroxy-4-sulfooxyphenyl] hydrogen sulfate is CC1CCC2C(C)(C)CCCC2(C)C1=Cc1cc(OS(=O)(=O)O)c(O)c(C=O)c1OS(=O)(=O)O.

What is the InChIKey of [5-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-3-formyl-2-hydroxy-4-sulfooxyphenyl] hydrogen sulfate?

The InChIKey is VFBOORDDCFDMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O10S2/c1-13-6-7-18-21(2,3)8-5-9-22(18,4)16(13)10-14-11-17(31-33(25,26)27)19(24)15(12-23)20(14)32-34(28,29)30/h10-13,18,24H,5-9H2,1-4H3,(H,25,26,27)(H,28,29,30).

What are the key properties of [5-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-3-formyl-2-hydroxy-4-sulfooxyphenyl] hydrogen sulfate?

[5-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-3-formyl-2-hydroxy-4-sulfooxyphenyl] hydrogen sulfate has a molecular weight of 518.61 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene)methyl]-3-formyl-2-hydroxy-4-sulfooxyphenyl] hydrogen sulfate is sourced from PubChem (CID 163031060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).