[(1'R,4'S,4'aR,8'aR)-4'-hydroxy-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-2,3,4a,5,7,8-hexahydro-1H-naphthalene]-1'-yl] methanesulfonate

C15H26O6S — CID 15657295

IUPAC[(1'R,4'S,4'aR,8'aR)-4'-hydroxy-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-2,3,4a,5,7,8-hexahydro-1H-naphthalene]-1'-yl] methanesulfonate
SMILESC[C@@]12CCC3(C[C@H]1[C@@](C)(O)CC[C@H]2OS(C)(=O)=O)OCCO3
InChIInChI=1S/C15H26O6S/c1-13-6-7-15(19-8-9-20-15)10-11(13)14(2,16)5-4-12(13)21-22(3,17)18/h11-12,16H,4-10H2,1-3H3/t11-,12-,13-,14+/m1/s1
InChIKeyFQLJTVDWZUTLDH-SYQHCUMBSA-N
MW334.43 g/mol
LogP1.43
Rot. Bonds2

About [(1'R,4'S,4'aR,8'aR)-4'-hydroxy-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-2,3,4a,5,7,8-hexahydro-1H-naphthalene]-1'-yl] methanesulfonate

[(1'R,4'S,4'aR,8'aR)-4'-hydroxy-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-2,3,4a,5,7,8-hexahydro-1H-naphthalene]-1'-yl] methanesulfonate (PubChem CID 15657295) has the molecular formula C15H26O6S and a molecular weight of 334.43 g/mol. Its IUPAC name is [(1'R,4'S,4'aR,8'aR)-4'-hydroxy-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-2,3,4a,5,7,8-hexahydro-1H-naphthalene]-1'-yl] methanesulfonate.

Molecular Properties

Compound Name[(1'R,4'S,4'aR,8'aR)-4'-hydroxy-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-2,3,4a,5,7,8-hexahydro-1H-naphthalene]-1'-yl] methanesulfonate
PubChem CID15657295
Molecular FormulaC15H26O6S
Molecular Weight334.43 g/mol
Exact Mass334.15
IUPAC Name[(1'R,4'S,4'aR,8'aR)-4'-hydroxy-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-2,3,4a,5,7,8-hexahydro-1H-naphthalene]-1'-yl] methanesulfonate
SMILESC[C@@]12CCC3(C[C@H]1[C@@](C)(O)CC[C@H]2OS(C)(=O)=O)OCCO3
InChIInChI=1S/C15H26O6S/c1-13-6-7-15(19-8-9-20-15)10-11(13)14(2,16)5-4-12(13)21-22(3,17)18/h11-12,16H,4-10H2,1-3H3/t11-,12-,13-,14+/m1/s1
InChIKeyFQLJTVDWZUTLDH-SYQHCUMBSA-N
XLogP1.43
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1'R,4'S,4'aR,8'aR)-4'-hydroxy-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-2,3,4a,5,7,8-hexahydro-1H-naphthalene]-1'-yl] methanesulfonate with MolForge

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Related Compounds

[(1R,4S,4aS,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 163082301
[(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate
CID 11299784
(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol
CID 11183452
[(8R)-5-oxaspiro[3.5]nonan-8-yl] methanesulfonate
CID 96581378
ethane;8-methyl-1,4-dioxaspiro[4.5]decan-8-ol
CID 143931263
[(1R,2S,3S,5R)-3-fluoro-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate
CID 10587828
(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl methanesulfonate
CID 76744348
(8-methyl-1,4-dioxaspiro[4.5]decan-8-yl)methanol
CID 12568263
1-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)ethanone
CID 151473274
(1'R,2'S,3'aS,7'aS)-2'-bromo-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-ol
CID 163323216
(1R,4S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol
CID 162852987
ethyl 4'-methylsulfonyloxy-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate
CID 15630939

Frequently Asked Questions

What is the IUPAC name of [(1'R,4'S,4'aR,8'aR)-4'-hydroxy-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-2,3,4a,5,7,8-hexahydro-1H-naphthalene]-1'-yl] methanesulfonate?
The IUPAC name of [(1'R,4'S,4'aR,8'aR)-4'-hydroxy-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-2,3,4a,5,7,8-hexahydro-1H-naphthalene]-1'-yl] methanesulfonate (CID 15657295) is [(1'R,4'S,4'aR,8'aR)-4'-hydroxy-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-2,3,4a,5,7,8-hexahydro-1H-naphthalene]-1'-yl] methanesulfonate.
What is the SMILES notation for [(1'R,4'S,4'aR,8'aR)-4'-hydroxy-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-2,3,4a,5,7,8-hexahydro-1H-naphthalene]-1'-yl] methanesulfonate?
The canonical SMILES for [(1'R,4'S,4'aR,8'aR)-4'-hydroxy-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-2,3,4a,5,7,8-hexahydro-1H-naphthalene]-1'-yl] methanesulfonate is C[C@@]12CCC3(C[C@H]1[C@@](C)(O)CC[C@H]2OS(C)(=O)=O)OCCO3.
What is the InChIKey of [(1'R,4'S,4'aR,8'aR)-4'-hydroxy-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-2,3,4a,5,7,8-hexahydro-1H-naphthalene]-1'-yl] methanesulfonate?
The InChIKey is FQLJTVDWZUTLDH-SYQHCUMBSA-N. The full InChI is InChI=1S/C15H26O6S/c1-13-6-7-15(19-8-9-20-15)10-11(13)14(2,16)5-4-12(13)21-22(3,17)18/h11-12,16H,4-10H2,1-3H3/t11-,12-,13-,14+/m1/s1.
What are the key properties of [(1'R,4'S,4'aR,8'aR)-4'-hydroxy-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-2,3,4a,5,7,8-hexahydro-1H-naphthalene]-1'-yl] methanesulfonate?
[(1'R,4'S,4'aR,8'aR)-4'-hydroxy-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-2,3,4a,5,7,8-hexahydro-1H-naphthalene]-1'-yl] methanesulfonate has a molecular weight of 334.43 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,4'S,4'aR,8'aR)-4'-hydroxy-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-2,3,4a,5,7,8-hexahydro-1H-naphthalene]-1'-yl] methanesulfonate is sourced from PubChem (CID 15657295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).