bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) naphthalene-2,6-disulfonate

C30H40O8S2 — CID 89027601

IUPACbis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) naphthalene-2,6-disulfonate
SMILESCC1(C)C2CC(OS(=O)(=O)c3ccc4cc(S(=O)(=O)OC5CC6CC(C6(C)C)C5(C)O)ccc4c3)C(C)(O)C1C2
InChIInChI=1S/C30H40O8S2/c1-27(2)19-13-23(27)29(5,31)25(15-19)37-39(33,34)21-9-7-18-12-22(10-8-17(18)11-21)40(35,36)38-26-16-20-14-24(28(20,3)4)30(26,6)32/h7-12,19-20,23-26,31-32H,13-16H2,1-6H3
InChIKeyRRMKUIBFBBWYAK-UHFFFAOYSA-N
MW592.78 g/mol
LogP4.62
Rot. Bonds6

About bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) naphthalene-2,6-disulfonate

bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) naphthalene-2,6-disulfonate (PubChem CID 89027601) has the molecular formula C30H40O8S2 and a molecular weight of 592.78 g/mol. Its IUPAC name is bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) naphthalene-2,6-disulfonate.

Molecular Properties

Compound Namebis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) naphthalene-2,6-disulfonate
PubChem CID89027601
Molecular FormulaC30H40O8S2
Molecular Weight592.78 g/mol
Exact Mass592.22
IUPAC Namebis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) naphthalene-2,6-disulfonate
SMILESCC1(C)C2CC(OS(=O)(=O)c3ccc4cc(S(=O)(=O)OC5CC6CC(C6(C)C)C5(C)O)ccc4c3)C(C)(O)C1C2
InChIInChI=1S/C30H40O8S2/c1-27(2)19-13-23(27)29(5,31)25(15-19)37-39(33,34)21-9-7-18-12-22(10-8-17(18)11-21)40(35,36)38-26-16-20-14-24(28(20,3)4)30(26,6)32/h7-12,19-20,23-26,31-32H,13-16H2,1-6H3
InChIKeyRRMKUIBFBBWYAK-UHFFFAOYSA-N
XLogP4.62
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.78
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) naphthalene-2,6-disulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) naphthalene-2,6-disulfonate?
The IUPAC name of bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) naphthalene-2,6-disulfonate (CID 89027601) is bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) naphthalene-2,6-disulfonate.
What is the SMILES notation for bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) naphthalene-2,6-disulfonate?
The canonical SMILES for bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) naphthalene-2,6-disulfonate is CC1(C)C2CC(OS(=O)(=O)c3ccc4cc(S(=O)(=O)OC5CC6CC(C6(C)C)C5(C)O)ccc4c3)C(C)(O)C1C2.
What is the InChIKey of bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) naphthalene-2,6-disulfonate?
The InChIKey is RRMKUIBFBBWYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O8S2/c1-27(2)19-13-23(27)29(5,31)25(15-19)37-39(33,34)21-9-7-18-12-22(10-8-17(18)11-21)40(35,36)38-26-16-20-14-24(28(20,3)4)30(26,6)32/h7-12,19-20,23-26,31-32H,13-16H2,1-6H3.
What are the key properties of bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) naphthalene-2,6-disulfonate?
bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) naphthalene-2,6-disulfonate has a molecular weight of 592.78 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) naphthalene-2,6-disulfonate is sourced from PubChem (CID 89027601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).