[(1R,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-methylbenzenesulfonate

C18H24O5S — CID 122417920

IUPAC[(1R,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C[C@@H]3C[C@H]2[C@H]2OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C18H24O5S/c1-11-4-6-14(7-5-11)24(19,20)21-10-13-8-12-9-15(13)17-16(12)22-18(2,3)23-17/h4-7,12-13,15-17H,8-10H2,1-3H3/t12-,13-,15-,16+,17-/m1/s1
InChIKeyLGXWIHSYKUPINT-LYHPXFHOSA-N
MW352.45 g/mol
LogP2.88
Rot. Bonds4

About [(1R,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-methylbenzenesulfonate

[(1R,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-methylbenzenesulfonate (PubChem CID 122417920) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is [(1R,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-methylbenzenesulfonate
PubChem CID122417920
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name[(1R,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2C[C@@H]3C[C@H]2[C@H]2OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C18H24O5S/c1-11-4-6-14(7-5-11)24(19,20)21-10-13-8-12-9-15(13)17-16(12)22-18(2,3)23-17/h4-7,12-13,15-17H,8-10H2,1-3H3/t12-,13-,15-,16+,17-/m1/s1
InChIKeyLGXWIHSYKUPINT-LYHPXFHOSA-N
XLogP2.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-methylbenzenesulfonate (CID 122417920) is [(1R,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2C[C@@H]3C[C@H]2[C@H]2OC(C)(C)O[C@@H]32)cc1.
What is the InChIKey of [(1R,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is LGXWIHSYKUPINT-LYHPXFHOSA-N. The full InChI is InChI=1S/C18H24O5S/c1-11-4-6-14(7-5-11)24(19,20)21-10-13-8-12-9-15(13)17-16(12)22-18(2,3)23-17/h4-7,12-13,15-17H,8-10H2,1-3H3/t12-,13-,15-,16+,17-/m1/s1.
What are the key properties of [(1R,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-methylbenzenesulfonate?
[(1R,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 352.45 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 122417920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).