[(3aR,5R,6S,6aR)-5-(hydroxymethyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 4-methylbenzenesulfonate

C17H22O7S — CID 59919073

IUPAC[(3aR,5R,6S,6aR)-5-(hydroxymethyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC4(CCCC4)O[C@H]3O[C@@H]2CO)cc1
InChIInChI=1S/C17H22O7S/c1-11-4-6-12(7-5-11)25(19,20)24-14-13(10-18)21-16-15(14)22-17(23-16)8-2-3-9-17/h4-7,13-16,18H,2-3,8-10H2,1H3/t13-,14+,15-,16-/m1/s1
InChIKeyVVKJBDYDNLACHP-QKPAOTATSA-N
MW370.42 g/mol
LogP1.47
Rot. Bonds4

About [(3aR,5R,6S,6aR)-5-(hydroxymethyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 4-methylbenzenesulfonate

[(3aR,5R,6S,6aR)-5-(hydroxymethyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 4-methylbenzenesulfonate (PubChem CID 59919073) has the molecular formula C17H22O7S and a molecular weight of 370.42 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-5-(hydroxymethyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-5-(hydroxymethyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 4-methylbenzenesulfonate
PubChem CID59919073
Molecular FormulaC17H22O7S
Molecular Weight370.42 g/mol
Exact Mass370.11
IUPAC Name[(3aR,5R,6S,6aR)-5-(hydroxymethyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC4(CCCC4)O[C@H]3O[C@@H]2CO)cc1
InChIInChI=1S/C17H22O7S/c1-11-4-6-12(7-5-11)25(19,20)24-14-13(10-18)21-16-15(14)22-17(23-16)8-2-3-9-17/h4-7,13-16,18H,2-3,8-10H2,1H3/t13-,14+,15-,16-/m1/s1
InChIKeyVVKJBDYDNLACHP-QKPAOTATSA-N
XLogP1.47
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6S,6aR)-5-(hydroxymethyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 10337553
[(3aR,5S,6S,6aS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 129437979
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-oxoethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 102493097
[(3aR,5R,6R,7R,7aR)-2,2-dimethyl-6,7-bis-(4-methylphenyl)sulfonyloxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzenesulfonate
CID 99694819
[(3aR,5R,6S,6aR)-5-(methoxycarbonyloxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 71771359
[(2S)-2-[(3aR,5R,6R,6aR)-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
CID 129431441
[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171122723
[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 14889030
[(6S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 169438641
[(2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 59721089
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 54275117

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-5-(hydroxymethyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3aR,5R,6S,6aR)-5-(hydroxymethyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 4-methylbenzenesulfonate (CID 59919073) is [(3aR,5R,6S,6aR)-5-(hydroxymethyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-5-(hydroxymethyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3aR,5R,6S,6aR)-5-(hydroxymethyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC4(CCCC4)O[C@H]3O[C@@H]2CO)cc1.
What is the InChIKey of [(3aR,5R,6S,6aR)-5-(hydroxymethyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 4-methylbenzenesulfonate?
The InChIKey is VVKJBDYDNLACHP-QKPAOTATSA-N. The full InChI is InChI=1S/C17H22O7S/c1-11-4-6-12(7-5-11)25(19,20)24-14-13(10-18)21-16-15(14)22-17(23-16)8-2-3-9-17/h4-7,13-16,18H,2-3,8-10H2,1H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-5-(hydroxymethyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 4-methylbenzenesulfonate?
[(3aR,5R,6S,6aR)-5-(hydroxymethyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 4-methylbenzenesulfonate has a molecular weight of 370.42 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-5-(hydroxymethyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 59919073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).