[(1S,6S,8aS)-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] methanesulfonate

C12H20O4S — CID 135020334

IUPAC[(1S,6S,8aS)-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] methanesulfonate
SMILESC[C@]12CC[C@H](O)CC1=CCC[C@@H]2OS(C)(=O)=O
InChIInChI=1S/C12H20O4S/c1-12-7-6-10(13)8-9(12)4-3-5-11(12)16-17(2,14)15/h4,10-11,13H,3,5-8H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyAWJIZEVLAWVGBW-SRVKXCTJSA-N
MW260.35 g/mol
LogP1.60
Rot. Bonds2

About [(1S,6S,8aS)-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] methanesulfonate

[(1S,6S,8aS)-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] methanesulfonate (PubChem CID 135020334) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is [(1S,6S,8aS)-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] methanesulfonate.

Molecular Properties

Compound Name[(1S,6S,8aS)-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] methanesulfonate
PubChem CID135020334
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name[(1S,6S,8aS)-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] methanesulfonate
SMILESC[C@]12CC[C@H](O)CC1=CCC[C@@H]2OS(C)(=O)=O
InChIInChI=1S/C12H20O4S/c1-12-7-6-10(13)8-9(12)4-3-5-11(12)16-17(2,14)15/h4,10-11,13H,3,5-8H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyAWJIZEVLAWVGBW-SRVKXCTJSA-N
XLogP1.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,6S,8aS)-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] 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

(2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
CID 118313906
(3S,8R,9S,10R,13S,14S,16S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol;sulfuric acid
CID 155342025
(8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 69223691
sodium;hydride;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;sulfuric acid
CID 173013746
sodium [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl hydrogen sulfate
CID 54608550
(17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate;sulfuric acid
CID 70268624
1-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7092813
(3R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 21140618
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(3S,8R,9S,10R,13S,14S,17S)-17-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44542191
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22790941
(3S,10R,13S)-10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54483340

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,8aS)-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] methanesulfonate?
The IUPAC name of [(1S,6S,8aS)-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] methanesulfonate (CID 135020334) is [(1S,6S,8aS)-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] methanesulfonate.
What is the SMILES notation for [(1S,6S,8aS)-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] methanesulfonate?
The canonical SMILES for [(1S,6S,8aS)-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] methanesulfonate is C[C@]12CC[C@H](O)CC1=CCC[C@@H]2OS(C)(=O)=O.
What is the InChIKey of [(1S,6S,8aS)-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] methanesulfonate?
The InChIKey is AWJIZEVLAWVGBW-SRVKXCTJSA-N. The full InChI is InChI=1S/C12H20O4S/c1-12-7-6-10(13)8-9(12)4-3-5-11(12)16-17(2,14)15/h4,10-11,13H,3,5-8H2,1-2H3/t10-,11-,12-/m0/s1.
What are the key properties of [(1S,6S,8aS)-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] methanesulfonate?
[(1S,6S,8aS)-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] methanesulfonate has a molecular weight of 260.35 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,8aS)-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] methanesulfonate is sourced from PubChem (CID 135020334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).