[(1R,2S,6S,9R)-2-(methoxymethoxy)-9-methyl-8-oxo-10-tricyclo[7.2.1.01,6]dodecanyl] methanesulfonate

C16H26O6S — CID 10360271

IUPAC[(1R,2S,6S,9R)-2-(methoxymethoxy)-9-methyl-8-oxo-10-tricyclo[7.2.1.01,6]dodecanyl] methanesulfonate
SMILESCOCO[C@H]1CCC[C@H]2CC(=O)[C@]3(C)C[C@@]21CC3OS(C)(=O)=O
InChIInChI=1S/C16H26O6S/c1-15-9-16(8-14(15)22-23(3,18)19)11(7-12(15)17)5-4-6-13(16)21-10-20-2/h11,13-14H,4-10H2,1-3H3/t11-,13-,14?,15-,16-/m0/s1
InChIKeyJHBVQQLJYAZTMV-LENQNHOGSA-N
MW346.45 g/mol
LogP1.88
Rot. Bonds5

About [(1R,2S,6S,9R)-2-(methoxymethoxy)-9-methyl-8-oxo-10-tricyclo[7.2.1.01,6]dodecanyl] methanesulfonate

[(1R,2S,6S,9R)-2-(methoxymethoxy)-9-methyl-8-oxo-10-tricyclo[7.2.1.01,6]dodecanyl] methanesulfonate (PubChem CID 10360271) has the molecular formula C16H26O6S and a molecular weight of 346.45 g/mol. Its IUPAC name is [(1R,2S,6S,9R)-2-(methoxymethoxy)-9-methyl-8-oxo-10-tricyclo[7.2.1.01,6]dodecanyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2S,6S,9R)-2-(methoxymethoxy)-9-methyl-8-oxo-10-tricyclo[7.2.1.01,6]dodecanyl] methanesulfonate
PubChem CID10360271
Molecular FormulaC16H26O6S
Molecular Weight346.45 g/mol
Exact Mass346.15
IUPAC Name[(1R,2S,6S,9R)-2-(methoxymethoxy)-9-methyl-8-oxo-10-tricyclo[7.2.1.01,6]dodecanyl] methanesulfonate
SMILESCOCO[C@H]1CCC[C@H]2CC(=O)[C@]3(C)C[C@@]21CC3OS(C)(=O)=O
InChIInChI=1S/C16H26O6S/c1-15-9-16(8-14(15)22-23(3,18)19)11(7-12(15)17)5-4-6-13(16)21-10-20-2/h11,13-14H,4-10H2,1-3H3/t11-,13-,14?,15-,16-/m0/s1
InChIKeyJHBVQQLJYAZTMV-LENQNHOGSA-N
XLogP1.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(4S,9S)-4-methylsulfonyloxyspiro[4.4]nonan-9-yl] methanesulfonate
CID 101349431
(1R,3R,4S,6S)-3-(methoxymethoxy)-4,6,8,8-tetramethyl-7,9-dioxatricyclo[4.4.0.01,4]decan-10-one
CID 10778450
(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158415711
(1R,6S,8S,9S)-9-(methoxymethoxy)tricyclo[6.3.1.01,6]dodecan-2-one
CID 10911602
methyl (1R,4S,5R,9S,10S,12S,13R,14S)-14-(methoxymethoxy)-5,9-dimethyl-13-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354638
methyl (1R,4S,5R,9S,10S,12R,13R,14S)-14-(methoxymethoxy)-5,9-dimethyl-13-methylsulfonyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 58859371
trans-(2S,3R)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one
CID 53341825
trans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one
CID 53343978
[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 170157458
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 90200964
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate
CID 174754651
[(6S,9Z)-13-(methoxymethoxy)-9,13-dimethyl-8-oxo-6-prop-1-en-2-ylcyclotetradec-9-en-2,11-diyn-1-yl] methanesulfonate
CID 10598330

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,9R)-2-(methoxymethoxy)-9-methyl-8-oxo-10-tricyclo[7.2.1.01,6]dodecanyl] methanesulfonate?
The IUPAC name of [(1R,2S,6S,9R)-2-(methoxymethoxy)-9-methyl-8-oxo-10-tricyclo[7.2.1.01,6]dodecanyl] methanesulfonate (CID 10360271) is [(1R,2S,6S,9R)-2-(methoxymethoxy)-9-methyl-8-oxo-10-tricyclo[7.2.1.01,6]dodecanyl] methanesulfonate.
What is the SMILES notation for [(1R,2S,6S,9R)-2-(methoxymethoxy)-9-methyl-8-oxo-10-tricyclo[7.2.1.01,6]dodecanyl] methanesulfonate?
The canonical SMILES for [(1R,2S,6S,9R)-2-(methoxymethoxy)-9-methyl-8-oxo-10-tricyclo[7.2.1.01,6]dodecanyl] methanesulfonate is COCO[C@H]1CCC[C@H]2CC(=O)[C@]3(C)C[C@@]21CC3OS(C)(=O)=O.
What is the InChIKey of [(1R,2S,6S,9R)-2-(methoxymethoxy)-9-methyl-8-oxo-10-tricyclo[7.2.1.01,6]dodecanyl] methanesulfonate?
The InChIKey is JHBVQQLJYAZTMV-LENQNHOGSA-N. The full InChI is InChI=1S/C16H26O6S/c1-15-9-16(8-14(15)22-23(3,18)19)11(7-12(15)17)5-4-6-13(16)21-10-20-2/h11,13-14H,4-10H2,1-3H3/t11-,13-,14?,15-,16-/m0/s1.
What are the key properties of [(1R,2S,6S,9R)-2-(methoxymethoxy)-9-methyl-8-oxo-10-tricyclo[7.2.1.01,6]dodecanyl] methanesulfonate?
[(1R,2S,6S,9R)-2-(methoxymethoxy)-9-methyl-8-oxo-10-tricyclo[7.2.1.01,6]dodecanyl] methanesulfonate has a molecular weight of 346.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,9R)-2-(methoxymethoxy)-9-methyl-8-oxo-10-tricyclo[7.2.1.01,6]dodecanyl] methanesulfonate is sourced from PubChem (CID 10360271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).