[(1R,2R,6S,7S,8S,9S,12R)-4,4-dimethyl-11-oxo-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-yl]methyl 4-methylbenzenesulfonate

C20H24O7S — CID 23256135

IUPAC[(1R,2R,6S,7S,8S,9S,12R)-4,4-dimethyl-11-oxo-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(=O)[C@@H]3[C@H]4C[C@H]([C@@H]5OC(C)(C)O[C@H]45)[C@@H]32)cc1
InChIInChI=1S/C20H24O7S/c1-10-4-6-11(7-5-10)28(22,23)24-9-14-15-12-8-13(16(15)19(21)25-14)18-17(12)26-20(2,3)27-18/h4-7,12-18H,8-9H2,1-3H3/t12-,13+,14+,15+,16+,17-,18+/m0/s1
InChIKeyPDWSSRKKKFWAOW-DCIMDAQESA-N
MW408.47 g/mol
LogP2.03
Rot. Bonds4

About [(1R,2R,6S,7S,8S,9S,12R)-4,4-dimethyl-11-oxo-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-yl]methyl 4-methylbenzenesulfonate

[(1R,2R,6S,7S,8S,9S,12R)-4,4-dimethyl-11-oxo-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-yl]methyl 4-methylbenzenesulfonate (PubChem CID 23256135) has the molecular formula C20H24O7S and a molecular weight of 408.47 g/mol. Its IUPAC name is [(1R,2R,6S,7S,8S,9S,12R)-4,4-dimethyl-11-oxo-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R,6S,7S,8S,9S,12R)-4,4-dimethyl-11-oxo-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-yl]methyl 4-methylbenzenesulfonate
PubChem CID23256135
Molecular FormulaC20H24O7S
Molecular Weight408.47 g/mol
Exact Mass408.12
IUPAC Name[(1R,2R,6S,7S,8S,9S,12R)-4,4-dimethyl-11-oxo-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(=O)[C@@H]3[C@H]4C[C@H]([C@@H]5OC(C)(C)O[C@H]45)[C@@H]32)cc1
InChIInChI=1S/C20H24O7S/c1-10-4-6-11(7-5-10)28(22,23)24-9-14-15-12-8-13(16(15)19(21)25-14)18-17(12)26-20(2,3)27-18/h4-7,12-18H,8-9H2,1-3H3/t12-,13+,14+,15+,16+,17-,18+/m0/s1
InChIKeyPDWSSRKKKFWAOW-DCIMDAQESA-N
XLogP2.03
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,6S,7S,8S,9S,12R)-4,4-dimethyl-11-oxo-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 54275117
[(3aR,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 131632719
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 87637526
[(2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 59721089
[(6S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 169438641
[(3aR,6R,6aR)-4-hydroxy-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 54263497
[(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl 4-methylbenzenesulfonate
CID 12897389
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13122564
[(3aR,5S,6S,6aS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 129437979
[(3aR,5R,6R,7R,7aR)-2,2-dimethyl-6,7-bis-(4-methylphenyl)sulfonyloxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzenesulfonate
CID 99694819
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S,7S,8S,9S,12R)-4,4-dimethyl-11-oxo-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R,6S,7S,8S,9S,12R)-4,4-dimethyl-11-oxo-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-yl]methyl 4-methylbenzenesulfonate (CID 23256135) is [(1R,2R,6S,7S,8S,9S,12R)-4,4-dimethyl-11-oxo-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R,6S,7S,8S,9S,12R)-4,4-dimethyl-11-oxo-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R,6S,7S,8S,9S,12R)-4,4-dimethyl-11-oxo-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2OC(=O)[C@@H]3[C@H]4C[C@H]([C@@H]5OC(C)(C)O[C@H]45)[C@@H]32)cc1.
What is the InChIKey of [(1R,2R,6S,7S,8S,9S,12R)-4,4-dimethyl-11-oxo-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is PDWSSRKKKFWAOW-DCIMDAQESA-N. The full InChI is InChI=1S/C20H24O7S/c1-10-4-6-11(7-5-10)28(22,23)24-9-14-15-12-8-13(16(15)19(21)25-14)18-17(12)26-20(2,3)27-18/h4-7,12-18H,8-9H2,1-3H3/t12-,13+,14+,15+,16+,17-,18+/m0/s1.
What are the key properties of [(1R,2R,6S,7S,8S,9S,12R)-4,4-dimethyl-11-oxo-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-yl]methyl 4-methylbenzenesulfonate?
[(1R,2R,6S,7S,8S,9S,12R)-4,4-dimethyl-11-oxo-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 408.47 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S,7S,8S,9S,12R)-4,4-dimethyl-11-oxo-3,5,10-trioxatetracyclo[5.5.1.02,6.08,12]tridecan-9-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 23256135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).