[(1R,2S,4R,5S)-4-methylsulfonyloxy-9-oxo-2-adamantyl] methanesulfonate

C12H18O7S2 — CID 131865054

IUPAC[(1R,2S,4R,5S)-4-methylsulfonyloxy-9-oxo-2-adamantyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1C2CC3C[C@@H]1C(=O)[C@H](C3)[C@H]2OS(C)(=O)=O
InChIInChI=1S/C12H18O7S2/c1-20(14,15)18-11-7-3-6-4-8(10(7)13)12(9(11)5-6)19-21(2,16)17/h6-9,11-12H,3-5H2,1-2H3/t6?,7-,8+,9?,11+,12-
InChIKeyGJIDHSLSTFWFTD-HXXFJEJJSA-N
MW338.40 g/mol
LogP-0.08
Rot. Bonds4

About [(1R,2S,4R,5S)-4-methylsulfonyloxy-9-oxo-2-adamantyl] methanesulfonate

[(1R,2S,4R,5S)-4-methylsulfonyloxy-9-oxo-2-adamantyl] methanesulfonate (PubChem CID 131865054) has the molecular formula C12H18O7S2 and a molecular weight of 338.40 g/mol. Its IUPAC name is [(1R,2S,4R,5S)-4-methylsulfonyloxy-9-oxo-2-adamantyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2S,4R,5S)-4-methylsulfonyloxy-9-oxo-2-adamantyl] methanesulfonate
PubChem CID131865054
Molecular FormulaC12H18O7S2
Molecular Weight338.40 g/mol
Exact Mass338.05
IUPAC Name[(1R,2S,4R,5S)-4-methylsulfonyloxy-9-oxo-2-adamantyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1C2CC3C[C@@H]1C(=O)[C@H](C3)[C@H]2OS(C)(=O)=O
InChIInChI=1S/C12H18O7S2/c1-20(14,15)18-11-7-3-6-4-8(10(7)13)12(9(11)5-6)19-21(2,16)17/h6-9,11-12H,3-5H2,1-2H3/t6?,7-,8+,9?,11+,12-
InChIKeyGJIDHSLSTFWFTD-HXXFJEJJSA-N
XLogP-0.08
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,4R,5R,6R,7S,8R,10R)-10-methylsulfonyloxy-5-tetracyclo[5.2.1.02,6.04,8]decanyl] methanesulfonate
CID 125028693
methyl (1S,2R,6R,11R)-12-oxotetracyclo[7.3.1.02,7.06,11]tridecane-4-carboxylate
CID 22836802
(1S,3R,6S,8S)-tricyclo[4.2.1.03,8]nonan-2-one
CID 139323023
[(1S,2R,5S)-6-oxo-2-bicyclo[3.2.0]heptanyl] methanesulfonate
CID 165350844
[(1S,2S,3R,4R,5R,6S)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate
CID 98506478
[(1S,2R)-2-methylcyclopropyl] methanesulfonate
CID 58208879
[(1S,2R,3S,4S,5S,6R)-2,3-dihydroxy-4,5,6-tris(methylsulfonyloxy)cyclohexyl] methanesulfonate
CID 98506481
[(1R,2R,4R,7R)-2-fluoro-7-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 23328450
(1S,3R,5S,7S)-tricyclo[5.1.0.03,5]octane-2,6-dione
CID 98164011
(3-methoxycyclobutyl) methanesulfonate
CID 106822816
(1,1-dioxo-4-phenylthiolan-3-yl) methanesulfonate
CID 130439491
(2-oxooxolan-3-yl) methanesulfonate
CID 72956293

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5S)-4-methylsulfonyloxy-9-oxo-2-adamantyl] methanesulfonate?
The IUPAC name of [(1R,2S,4R,5S)-4-methylsulfonyloxy-9-oxo-2-adamantyl] methanesulfonate (CID 131865054) is [(1R,2S,4R,5S)-4-methylsulfonyloxy-9-oxo-2-adamantyl] methanesulfonate.
What is the SMILES notation for [(1R,2S,4R,5S)-4-methylsulfonyloxy-9-oxo-2-adamantyl] methanesulfonate?
The canonical SMILES for [(1R,2S,4R,5S)-4-methylsulfonyloxy-9-oxo-2-adamantyl] methanesulfonate is CS(=O)(=O)O[C@@H]1C2CC3C[C@@H]1C(=O)[C@H](C3)[C@H]2OS(C)(=O)=O.
What is the InChIKey of [(1R,2S,4R,5S)-4-methylsulfonyloxy-9-oxo-2-adamantyl] methanesulfonate?
The InChIKey is GJIDHSLSTFWFTD-HXXFJEJJSA-N. The full InChI is InChI=1S/C12H18O7S2/c1-20(14,15)18-11-7-3-6-4-8(10(7)13)12(9(11)5-6)19-21(2,16)17/h6-9,11-12H,3-5H2,1-2H3/t6?,7-,8+,9?,11+,12-.
What are the key properties of [(1R,2S,4R,5S)-4-methylsulfonyloxy-9-oxo-2-adamantyl] methanesulfonate?
[(1R,2S,4R,5S)-4-methylsulfonyloxy-9-oxo-2-adamantyl] methanesulfonate has a molecular weight of 338.40 g/mol, XLogP of -0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5S)-4-methylsulfonyloxy-9-oxo-2-adamantyl] methanesulfonate is sourced from PubChem (CID 131865054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).