[(1S,4S,7S,10S)-9-(methylsulfonyloxymethyl)-8-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-dienyl]methyl methanesulfonate

C16H20O6S2 — CID 98163824

IUPAC[(1S,4S,7S,10S)-9-(methylsulfonyloxymethyl)-8-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-dienyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC12[C@H]3C=C[C@H]4C3C3[C@@H]1C=C[C@@H]3C42COS(C)(=O)=O
InChIInChI=1S/C16H20O6S2/c1-23(17,18)21-7-15-9-3-5-11-13(9)14-10(15)4-6-12(14)16(11,15)8-22-24(2,19)20/h3-6,9-14H,7-8H2,1-2H3/t9-,10-,11-,12-,13?,14?,15?,16?/m0/s1
InChIKeyRDNAPKDRBHHBPZ-MPGXDKKDSA-N
MW372.46 g/mol
LogP0.79
Rot. Bonds6

About [(1S,4S,7S,10S)-9-(methylsulfonyloxymethyl)-8-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-dienyl]methyl methanesulfonate

[(1S,4S,7S,10S)-9-(methylsulfonyloxymethyl)-8-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-dienyl]methyl methanesulfonate (PubChem CID 98163824) has the molecular formula C16H20O6S2 and a molecular weight of 372.46 g/mol. Its IUPAC name is [(1S,4S,7S,10S)-9-(methylsulfonyloxymethyl)-8-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-dienyl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1S,4S,7S,10S)-9-(methylsulfonyloxymethyl)-8-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-dienyl]methyl methanesulfonate
PubChem CID98163824
Molecular FormulaC16H20O6S2
Molecular Weight372.46 g/mol
Exact Mass372.07
IUPAC Name[(1S,4S,7S,10S)-9-(methylsulfonyloxymethyl)-8-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-dienyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC12[C@H]3C=C[C@H]4C3C3[C@@H]1C=C[C@@H]3C42COS(C)(=O)=O
InChIInChI=1S/C16H20O6S2/c1-23(17,18)21-7-15-9-3-5-11-13(9)14-10(15)4-6-12(14)16(11,15)8-22-24(2,19)20/h3-6,9-14H,7-8H2,1-2H3/t9-,10-,11-,12-,13?,14?,15?,16?/m0/s1
InChIKeyRDNAPKDRBHHBPZ-MPGXDKKDSA-N
XLogP0.79
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 50.79
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'}

Analyze [(1S,4S,7S,10S)-9-(methylsulfonyloxymethyl)-8-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-dienyl]methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2R,3R,4S,5S,8R,9R,10S,11S,12R)-10-(methylsulfonyloxymethyl)-3-heptacyclo[10.6.1.15,8.02,11.03,10.04,9.013,18]icosa-6,13,15,17-tetraenyl]methyl methanesulfonate
CID 10838324
[15,16,16-tris(methylsulfonyloxymethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl methanesulfonate
CID 12868730
[(1R,2S,3S,9S,10S,11R)-2-(methylsulfonyloxymethyl)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecan-1-yl]methyl methanesulfonate
CID 98556680
(1-cyclopropylsulfonylcyclopropyl)methyl methanesulfonate
CID 146441848
[(2R)-2-methyloxiran-2-yl]methyl methanesulfonate
CID 59711067
[(2S)-2-methyloxiran-2-yl]methyl methanesulfonate
CID 59711072
[3-(bromomethyl)oxetan-3-yl]methyl methanesulfonate
CID 11043465
(1-formylcyclopropyl)methyl methanesulfonate
CID 89355855
(1-hydroxycyclohexyl)methyl methanesulfonate
CID 90762555
(2-cyano-2-bicyclo[2.2.1]hept-5-enyl)methyl methanesulfonate
CID 20526495
(3-propyloxetan-3-yl)methyl methanesulfonate
CID 19373423
(4,4-difluoro-1-methylcyclohexyl)methyl methanesulfonate
CID 171548869

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7S,10S)-9-(methylsulfonyloxymethyl)-8-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-dienyl]methyl methanesulfonate?
The IUPAC name of [(1S,4S,7S,10S)-9-(methylsulfonyloxymethyl)-8-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-dienyl]methyl methanesulfonate (CID 98163824) is [(1S,4S,7S,10S)-9-(methylsulfonyloxymethyl)-8-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-dienyl]methyl methanesulfonate.
What is the SMILES notation for [(1S,4S,7S,10S)-9-(methylsulfonyloxymethyl)-8-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-dienyl]methyl methanesulfonate?
The canonical SMILES for [(1S,4S,7S,10S)-9-(methylsulfonyloxymethyl)-8-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-dienyl]methyl methanesulfonate is CS(=O)(=O)OCC12[C@H]3C=C[C@H]4C3C3[C@@H]1C=C[C@@H]3C42COS(C)(=O)=O.
What is the InChIKey of [(1S,4S,7S,10S)-9-(methylsulfonyloxymethyl)-8-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-dienyl]methyl methanesulfonate?
The InChIKey is RDNAPKDRBHHBPZ-MPGXDKKDSA-N. The full InChI is InChI=1S/C16H20O6S2/c1-23(17,18)21-7-15-9-3-5-11-13(9)14-10(15)4-6-12(14)16(11,15)8-22-24(2,19)20/h3-6,9-14H,7-8H2,1-2H3/t9-,10-,11-,12-,13?,14?,15?,16?/m0/s1.
What are the key properties of [(1S,4S,7S,10S)-9-(methylsulfonyloxymethyl)-8-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-dienyl]methyl methanesulfonate?
[(1S,4S,7S,10S)-9-(methylsulfonyloxymethyl)-8-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-dienyl]methyl methanesulfonate has a molecular weight of 372.46 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,7S,10S)-9-(methylsulfonyloxymethyl)-8-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-dienyl]methyl methanesulfonate is sourced from PubChem (CID 98163824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).