2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid

C14H24O5S2 — CID 134285786

IUPAC2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid
SMILESCC1CC2CC(CC(C)(C(=O)SCCS(=O)(=O)O)C2)C1O
InChIInChI=1S/C14H24O5S2/c1-9-5-10-6-11(12(9)15)8-14(2,7-10)13(16)20-3-4-21(17,18)19/h9-12,15H,3-8H2,1-2H3,(H,17,18,19)
InChIKeyXJPONOBDNWPOFP-UHFFFAOYSA-N
MW336.48 g/mol
LogP1.96
Rot. Bonds4

About 2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid

2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid (PubChem CID 134285786) has the molecular formula C14H24O5S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid.

Molecular Properties

Compound Name2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid
PubChem CID134285786
Molecular FormulaC14H24O5S2
Molecular Weight336.48 g/mol
Exact Mass336.11
IUPAC Name2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid
SMILESCC1CC2CC(CC(C)(C(=O)SCCS(=O)(=O)O)C2)C1O
InChIInChI=1S/C14H24O5S2/c1-9-5-10-6-11(12(9)15)8-14(2,7-10)13(16)20-3-4-21(17,18)19/h9-12,15H,3-8H2,1-2H3,(H,17,18,19)
InChIKeyXJPONOBDNWPOFP-UHFFFAOYSA-N
XLogP1.96
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide;piperidin-1-yl(pyrrolidin-1-yl)methanone
CID 143431514
2-[acetyl-(3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)amino]ethanesulfonic acid
CID 134285796
1-chloro-5-methyltricyclo[4.3.1.13,8]undecan-4-ol
CID 58192702
ethane;ethene;2-methylbutane;3,6,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide
CID 144522274
5-chloroadamantan-2-ol
CID 12660028
1-(4-hydroxy-1-adamantyl)ethanone
CID 14147100
2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)sulfonylamino]ethanesulfonic acid
CID 134285788
2-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]acetic acid
CID 102202274
3,7-dimethyl-6-[(1-methylcyclopentanecarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxamide
CID 144522898
4-(3,3,5-trimethylcyclohexyl)butane-1-sulfonic acid
CID 58052678
3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid
CID 146575447
2-(6-hydroxy-7-methyl-3-bicyclo[3.3.1]nonanyl)propanoic acid
CID 167258717

Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid?
The IUPAC name of 2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid (CID 134285786) is 2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid.
What is the SMILES notation for 2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid?
The canonical SMILES for 2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid is CC1CC2CC(CC(C)(C(=O)SCCS(=O)(=O)O)C2)C1O.
What is the InChIKey of 2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid?
The InChIKey is XJPONOBDNWPOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5S2/c1-9-5-10-6-11(12(9)15)8-14(2,7-10)13(16)20-3-4-21(17,18)19/h9-12,15H,3-8H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid?
2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid has a molecular weight of 336.48 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)sulfanylethanesulfonic acid is sourced from PubChem (CID 134285786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).