[(4aR,6aS,7R,9aR,9bS)-9a-hydroxy-3-methoxy-6a-methyl-1,3,4,4a,5,6,7,8,9,9b-decahydrocyclopenta[h]isochromen-7-yl] 4-methylbenzenesulfonate

C21H30O6S — CID 10894861

IUPAC[(4aR,6aS,7R,9aR,9bS)-9a-hydroxy-3-methoxy-6a-methyl-1,3,4,4a,5,6,7,8,9,9b-decahydrocyclopenta[h]isochromen-7-yl] 4-methylbenzenesulfonate
SMILESCOC1C[C@H]2CC[C@@]3(C)[C@H](OS(=O)(=O)c4ccc(C)cc4)CC[C@@]3(O)[C@@H]2CO1
InChIInChI=1S/C21H30O6S/c1-14-4-6-16(7-5-14)28(23,24)27-18-9-11-21(22)17-13-26-19(25-3)12-15(17)8-10-20(18,21)2/h4-7,15,17-19,22H,8-13H2,1-3H3/t15-,17-,18-,19?,20+,21-/m1/s1
InChIKeyGVEVRGHGMVEGCV-RTDDNFMASA-N
MW410.53 g/mol
LogP3.02
Rot. Bonds4

About [(4aR,6aS,7R,9aR,9bS)-9a-hydroxy-3-methoxy-6a-methyl-1,3,4,4a,5,6,7,8,9,9b-decahydrocyclopenta[h]isochromen-7-yl] 4-methylbenzenesulfonate

[(4aR,6aS,7R,9aR,9bS)-9a-hydroxy-3-methoxy-6a-methyl-1,3,4,4a,5,6,7,8,9,9b-decahydrocyclopenta[h]isochromen-7-yl] 4-methylbenzenesulfonate (PubChem CID 10894861) has the molecular formula C21H30O6S and a molecular weight of 410.53 g/mol. Its IUPAC name is [(4aR,6aS,7R,9aR,9bS)-9a-hydroxy-3-methoxy-6a-methyl-1,3,4,4a,5,6,7,8,9,9b-decahydrocyclopenta[h]isochromen-7-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4aR,6aS,7R,9aR,9bS)-9a-hydroxy-3-methoxy-6a-methyl-1,3,4,4a,5,6,7,8,9,9b-decahydrocyclopenta[h]isochromen-7-yl] 4-methylbenzenesulfonate
PubChem CID10894861
Molecular FormulaC21H30O6S
Molecular Weight410.53 g/mol
Exact Mass410.18
IUPAC Name[(4aR,6aS,7R,9aR,9bS)-9a-hydroxy-3-methoxy-6a-methyl-1,3,4,4a,5,6,7,8,9,9b-decahydrocyclopenta[h]isochromen-7-yl] 4-methylbenzenesulfonate
SMILESCOC1C[C@H]2CC[C@@]3(C)[C@H](OS(=O)(=O)c4ccc(C)cc4)CC[C@@]3(O)[C@@H]2CO1
InChIInChI=1S/C21H30O6S/c1-14-4-6-16(7-5-14)28(23,24)27-18-9-11-21(22)17-13-26-19(25-3)12-15(17)8-10-20(18,21)2/h4-7,15,17-19,22H,8-13H2,1-3H3/t15-,17-,18-,19?,20+,21-/m1/s1
InChIKeyGVEVRGHGMVEGCV-RTDDNFMASA-N
XLogP3.02
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4aR,6aS,7R,9aR,9bS)-9a-hydroxy-3-methoxy-6a-methyl-1,3,4,4a,5,6,7,8,9,9b-decahydrocyclopenta[h]isochromen-7-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(3S,4aR,6aS,7R,9aR,9bS)-9a-hydroxy-3-methoxy-6a-methyl-1,3,4,4a,5,6,7,8,9,9b-decahydrocyclopenta[h]isochromen-7-yl] 4-methylbenzenesulfonate
CID 102250718
[(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate
CID 51350595
[(1S,4R,4aS,8aS)-4-hydroxy-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl] 4-methylbenzenesulfonate
CID 10545821
[(1S,2R,5S)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
CID 10925989
[(1R,2R,5R)-1-methyl-5-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-methylbenzenesulfonate
CID 101274538
[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate
CID 101021784
[(2R,3S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate
CID 102318044
[(1S,2S,4R,5S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 169440829
[(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 100980047
[(2'R,3'R,3'aS,6'aS)-5,5-dimethyl-3'-(4-methylphenyl)sulfonyloxyspiro[1,3-dioxane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl] 4-methylbenzenesulfonate
CID 162411761
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
[(2S,3S,4R,5R)-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 171123879

Frequently Asked Questions

What is the IUPAC name of [(4aR,6aS,7R,9aR,9bS)-9a-hydroxy-3-methoxy-6a-methyl-1,3,4,4a,5,6,7,8,9,9b-decahydrocyclopenta[h]isochromen-7-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(4aR,6aS,7R,9aR,9bS)-9a-hydroxy-3-methoxy-6a-methyl-1,3,4,4a,5,6,7,8,9,9b-decahydrocyclopenta[h]isochromen-7-yl] 4-methylbenzenesulfonate (CID 10894861) is [(4aR,6aS,7R,9aR,9bS)-9a-hydroxy-3-methoxy-6a-methyl-1,3,4,4a,5,6,7,8,9,9b-decahydrocyclopenta[h]isochromen-7-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4aR,6aS,7R,9aR,9bS)-9a-hydroxy-3-methoxy-6a-methyl-1,3,4,4a,5,6,7,8,9,9b-decahydrocyclopenta[h]isochromen-7-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4aR,6aS,7R,9aR,9bS)-9a-hydroxy-3-methoxy-6a-methyl-1,3,4,4a,5,6,7,8,9,9b-decahydrocyclopenta[h]isochromen-7-yl] 4-methylbenzenesulfonate is COC1C[C@H]2CC[C@@]3(C)[C@H](OS(=O)(=O)c4ccc(C)cc4)CC[C@@]3(O)[C@@H]2CO1.
What is the InChIKey of [(4aR,6aS,7R,9aR,9bS)-9a-hydroxy-3-methoxy-6a-methyl-1,3,4,4a,5,6,7,8,9,9b-decahydrocyclopenta[h]isochromen-7-yl] 4-methylbenzenesulfonate?
The InChIKey is GVEVRGHGMVEGCV-RTDDNFMASA-N. The full InChI is InChI=1S/C21H30O6S/c1-14-4-6-16(7-5-14)28(23,24)27-18-9-11-21(22)17-13-26-19(25-3)12-15(17)8-10-20(18,21)2/h4-7,15,17-19,22H,8-13H2,1-3H3/t15-,17-,18-,19?,20+,21-/m1/s1.
What are the key properties of [(4aR,6aS,7R,9aR,9bS)-9a-hydroxy-3-methoxy-6a-methyl-1,3,4,4a,5,6,7,8,9,9b-decahydrocyclopenta[h]isochromen-7-yl] 4-methylbenzenesulfonate?
[(4aR,6aS,7R,9aR,9bS)-9a-hydroxy-3-methoxy-6a-methyl-1,3,4,4a,5,6,7,8,9,9b-decahydrocyclopenta[h]isochromen-7-yl] 4-methylbenzenesulfonate has a molecular weight of 410.53 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6aS,7R,9aR,9bS)-9a-hydroxy-3-methoxy-6a-methyl-1,3,4,4a,5,6,7,8,9,9b-decahydrocyclopenta[h]isochromen-7-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10894861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).