[(3aR,3bS,6aR,7aR)-6a-methyl-3-methylidene-4-(methylsulfonyloxymethyl)-1,2,3a,3b,5,6,7,7a-octahydrocyclopenta[a]pentalen-4-yl]methyl methanesulfonate

C17H28O6S2 — CID 10938037

IUPAC[(3aR,3bS,6aR,7aR)-6a-methyl-3-methylidene-4-(methylsulfonyloxymethyl)-1,2,3a,3b,5,6,7,7a-octahydrocyclopenta[a]pentalen-4-yl]methyl methanesulfonate
SMILESC=C1CC[C@@H]2C[C@@]3(C)CCC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H]3[C@H]12
InChIInChI=1S/C17H28O6S2/c1-12-5-6-13-9-16(2)7-8-17(15(16)14(12)13,10-22-24(3,18)19)11-23-25(4,20)21/h13-15H,1,5-11H2,2-4H3/t13-,14-,15+,16-/m1/s1
InChIKeySNRJEQXCQRGMBD-LVQVYYBASA-N
MW392.54 g/mol
LogP2.33
Rot. Bonds6

About [(3aR,3bS,6aR,7aR)-6a-methyl-3-methylidene-4-(methylsulfonyloxymethyl)-1,2,3a,3b,5,6,7,7a-octahydrocyclopenta[a]pentalen-4-yl]methyl methanesulfonate

[(3aR,3bS,6aR,7aR)-6a-methyl-3-methylidene-4-(methylsulfonyloxymethyl)-1,2,3a,3b,5,6,7,7a-octahydrocyclopenta[a]pentalen-4-yl]methyl methanesulfonate (PubChem CID 10938037) has the molecular formula C17H28O6S2 and a molecular weight of 392.54 g/mol. Its IUPAC name is [(3aR,3bS,6aR,7aR)-6a-methyl-3-methylidene-4-(methylsulfonyloxymethyl)-1,2,3a,3b,5,6,7,7a-octahydrocyclopenta[a]pentalen-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3aR,3bS,6aR,7aR)-6a-methyl-3-methylidene-4-(methylsulfonyloxymethyl)-1,2,3a,3b,5,6,7,7a-octahydrocyclopenta[a]pentalen-4-yl]methyl methanesulfonate
PubChem CID10938037
Molecular FormulaC17H28O6S2
Molecular Weight392.54 g/mol
Exact Mass392.13
IUPAC Name[(3aR,3bS,6aR,7aR)-6a-methyl-3-methylidene-4-(methylsulfonyloxymethyl)-1,2,3a,3b,5,6,7,7a-octahydrocyclopenta[a]pentalen-4-yl]methyl methanesulfonate
SMILESC=C1CC[C@@H]2C[C@@]3(C)CCC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H]3[C@H]12
InChIInChI=1S/C17H28O6S2/c1-12-5-6-13-9-16(2)7-8-17(15(16)14(12)13,10-22-24(3,18)19)11-23-25(4,20)21/h13-15H,1,5-11H2,2-4H3/t13-,14-,15+,16-/m1/s1
InChIKeySNRJEQXCQRGMBD-LVQVYYBASA-N
XLogP2.33
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,3bS,6aR,7aR)-6a-methyl-3-methylidene-4-(methylsulfonyloxymethyl)-1,2,3a,3b,5,6,7,7a-octahydrocyclopenta[a]pentalen-4-yl]methyl methanesulfonate?
The IUPAC name of [(3aR,3bS,6aR,7aR)-6a-methyl-3-methylidene-4-(methylsulfonyloxymethyl)-1,2,3a,3b,5,6,7,7a-octahydrocyclopenta[a]pentalen-4-yl]methyl methanesulfonate (CID 10938037) is [(3aR,3bS,6aR,7aR)-6a-methyl-3-methylidene-4-(methylsulfonyloxymethyl)-1,2,3a,3b,5,6,7,7a-octahydrocyclopenta[a]pentalen-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(3aR,3bS,6aR,7aR)-6a-methyl-3-methylidene-4-(methylsulfonyloxymethyl)-1,2,3a,3b,5,6,7,7a-octahydrocyclopenta[a]pentalen-4-yl]methyl methanesulfonate?
The canonical SMILES for [(3aR,3bS,6aR,7aR)-6a-methyl-3-methylidene-4-(methylsulfonyloxymethyl)-1,2,3a,3b,5,6,7,7a-octahydrocyclopenta[a]pentalen-4-yl]methyl methanesulfonate is C=C1CC[C@@H]2C[C@@]3(C)CCC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H]3[C@H]12.
What is the InChIKey of [(3aR,3bS,6aR,7aR)-6a-methyl-3-methylidene-4-(methylsulfonyloxymethyl)-1,2,3a,3b,5,6,7,7a-octahydrocyclopenta[a]pentalen-4-yl]methyl methanesulfonate?
The InChIKey is SNRJEQXCQRGMBD-LVQVYYBASA-N. The full InChI is InChI=1S/C17H28O6S2/c1-12-5-6-13-9-16(2)7-8-17(15(16)14(12)13,10-22-24(3,18)19)11-23-25(4,20)21/h13-15H,1,5-11H2,2-4H3/t13-,14-,15+,16-/m1/s1.
What are the key properties of [(3aR,3bS,6aR,7aR)-6a-methyl-3-methylidene-4-(methylsulfonyloxymethyl)-1,2,3a,3b,5,6,7,7a-octahydrocyclopenta[a]pentalen-4-yl]methyl methanesulfonate?
[(3aR,3bS,6aR,7aR)-6a-methyl-3-methylidene-4-(methylsulfonyloxymethyl)-1,2,3a,3b,5,6,7,7a-octahydrocyclopenta[a]pentalen-4-yl]methyl methanesulfonate has a molecular weight of 392.54 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,3bS,6aR,7aR)-6a-methyl-3-methylidene-4-(methylsulfonyloxymethyl)-1,2,3a,3b,5,6,7,7a-octahydrocyclopenta[a]pentalen-4-yl]methyl methanesulfonate is sourced from PubChem (CID 10938037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).