(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[3-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]sulfonylbenzenesulfonate

C32H42O10S3 — CID 89027603

IUPAC(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[3-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]sulfonylbenzenesulfonate
SMILESCC1(C)C2CC(OS(=O)(=O)c3cccc(S(=O)(=O)c4cccc(S(=O)(=O)OC5CC6CC(C6(C)C)C5(C)O)c4)c3)C(C)(O)C1C2
InChIInChI=1S/C32H42O10S3/c1-29(2)19-13-25(29)31(5,33)27(15-19)41-44(37,38)23-11-7-9-21(17-23)43(35,36)22-10-8-12-24(18-22)45(39,40)42-28-16-20-14-26(30(20,3)4)32(28,6)34/h7-12,17-20,25-28,33-34H,13-16H2,1-6H3
InChIKeyVBIWPAKRXHLHHI-UHFFFAOYSA-N
MW682.88 g/mol
LogP4.30
Rot. Bonds8

About (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[3-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]sulfonylbenzenesulfonate

(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[3-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]sulfonylbenzenesulfonate (PubChem CID 89027603) has the molecular formula C32H42O10S3 and a molecular weight of 682.88 g/mol. Its IUPAC name is (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[3-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]sulfonylbenzenesulfonate.

Molecular Properties

Compound Name(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[3-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]sulfonylbenzenesulfonate
PubChem CID89027603
Molecular FormulaC32H42O10S3
Molecular Weight682.88 g/mol
Exact Mass682.19
IUPAC Name(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[3-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]sulfonylbenzenesulfonate
SMILESCC1(C)C2CC(OS(=O)(=O)c3cccc(S(=O)(=O)c4cccc(S(=O)(=O)OC5CC6CC(C6(C)C)C5(C)O)c4)c3)C(C)(O)C1C2
InChIInChI=1S/C32H42O10S3/c1-29(2)19-13-25(29)31(5,33)27(15-19)41-44(37,38)23-11-7-9-21(17-23)43(35,36)22-10-8-12-24(18-22)45(39,40)42-28-16-20-14-26(30(20,3)4)32(28,6)34/h7-12,17-20,25-28,33-34H,13-16H2,1-6H3
InChIKeyVBIWPAKRXHLHHI-UHFFFAOYSA-N
XLogP4.30
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.88
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[3-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]sulfonylbenzenesulfonate?
The IUPAC name of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[3-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]sulfonylbenzenesulfonate (CID 89027603) is (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[3-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]sulfonylbenzenesulfonate.
What is the SMILES notation for (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[3-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]sulfonylbenzenesulfonate?
The canonical SMILES for (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[3-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]sulfonylbenzenesulfonate is CC1(C)C2CC(OS(=O)(=O)c3cccc(S(=O)(=O)c4cccc(S(=O)(=O)OC5CC6CC(C6(C)C)C5(C)O)c4)c3)C(C)(O)C1C2.
What is the InChIKey of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[3-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]sulfonylbenzenesulfonate?
The InChIKey is VBIWPAKRXHLHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O10S3/c1-29(2)19-13-25(29)31(5,33)27(15-19)41-44(37,38)23-11-7-9-21(17-23)43(35,36)22-10-8-12-24(18-22)45(39,40)42-28-16-20-14-26(30(20,3)4)32(28,6)34/h7-12,17-20,25-28,33-34H,13-16H2,1-6H3.
What are the key properties of (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[3-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]sulfonylbenzenesulfonate?
(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[3-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]sulfonylbenzenesulfonate has a molecular weight of 682.88 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) 3-[3-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)oxysulfonyl]phenyl]sulfonylbenzenesulfonate is sourced from PubChem (CID 89027603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).