[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl 4-methylbenzenesulfonate

C18H24O7S — CID 54121690

IUPAC[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O)cc1
InChIInChI=1S/C18H24O7S/c1-12-5-7-13(8-6-12)26(20,21)22-11-14-15(19)16-17(23-14)25-18(24-16)9-3-2-4-10-18/h5-8,14-17,19H,2-4,9-11H2,1H3/t14-,15+,16-,17-/m1/s1
InChIKeyNODWYASCCWUVLD-YYIAUSFCSA-N
MW384.45 g/mol
LogP1.86
Rot. Bonds4

About [(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl 4-methylbenzenesulfonate

[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 54121690) has the molecular formula C18H24O7S and a molecular weight of 384.45 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl 4-methylbenzenesulfonate
PubChem CID54121690
Molecular FormulaC18H24O7S
Molecular Weight384.45 g/mol
Exact Mass384.12
IUPAC Name[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O)cc1
InChIInChI=1S/C18H24O7S/c1-12-5-7-13(8-6-12)26(20,21)22-11-14-15(19)16-17(23-14)25-18(24-16)9-3-2-4-10-18/h5-8,14-17,19H,2-4,9-11H2,1H3/t14-,15+,16-,17-/m1/s1
InChIKeyNODWYASCCWUVLD-YYIAUSFCSA-N
XLogP1.86
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 51.86
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)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl 4-methylbenzenesulfonate (CID 54121690) is [(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O)cc1.
What is the InChIKey of [(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is NODWYASCCWUVLD-YYIAUSFCSA-N. The full InChI is InChI=1S/C18H24O7S/c1-12-5-7-13(8-6-12)26(20,21)22-11-14-15(19)16-17(23-14)25-18(24-16)9-3-2-4-10-18/h5-8,14-17,19H,2-4,9-11H2,1H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl 4-methylbenzenesulfonate?
[(3aR,5R,6S,6aR)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 384.45 g/mol, XLogP of 1.86, 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)-6-hydroxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 54121690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).