[(3'S,5'R)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]methyl 4-methylbenzenesulfonate

C20H26O5S — CID 10714681

IUPAC[(3'S,5'R)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC23CC4C[C@H](C2)C2(OCCO2)[C@@H](C4)C3)cc1
InChIInChI=1S/C20H26O5S/c1-14-2-4-18(5-3-14)26(21,22)25-13-19-10-15-8-16(11-19)20(17(9-15)12-19)23-6-7-24-20/h2-5,15-17H,6-13H2,1H3/t15?,16-,17+,19?
InChIKeyQQCGXWPSRYBZLX-RJSVMHHESA-N
MW378.49 g/mol
LogP3.27
Rot. Bonds4

About [(3'S,5'R)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]methyl 4-methylbenzenesulfonate

[(3'S,5'R)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10714681) has the molecular formula C20H26O5S and a molecular weight of 378.49 g/mol. Its IUPAC name is [(3'S,5'R)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3'S,5'R)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]methyl 4-methylbenzenesulfonate
PubChem CID10714681
Molecular FormulaC20H26O5S
Molecular Weight378.49 g/mol
Exact Mass378.15
IUPAC Name[(3'S,5'R)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC23CC4C[C@H](C2)C2(OCCO2)[C@@H](C4)C3)cc1
InChIInChI=1S/C20H26O5S/c1-14-2-4-18(5-3-14)26(21,22)25-13-19-10-15-8-16(11-19)20(17(9-15)12-19)23-6-7-24-20/h2-5,15-17H,6-13H2,1H3/t15?,16-,17+,19?
InChIKeyQQCGXWPSRYBZLX-RJSVMHHESA-N
XLogP3.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.27
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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Related Compounds

[(1R,2S,5S,10S,14R,15R,17R,21R,23R)-1,2,8,8,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-en-5-yl]methyl 4-methylbenzenesulfonate
CID 56934604
4-Oxatricyclo[4.3.1.03,7]decan-2-yl 4-methylbenzenesulfonate
CID 275584
[8-(Trifluoromethyl)-1,4-dioxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate
CID 167375301
1-Methyl-2-adamantyl tosylate
CID 12697521
3-[(9S)-9-methyl-1,4-dioxaspiro[4.4]nonan-9-yl]propyl 4-methylbenzenesulfonate
CID 134834196
3-[(6S)-6-methyl-1,4-dioxaspiro[4.5]decan-6-yl]propyl 4-methylbenzenesulfonate
CID 134834238
3-(6-Methyl-1,4,8,11-tetraoxadispiro[4.1.47.35]tetradecan-6-yl)propyl 4-methylbenzenesulfonate
CID 134834515
(1'-Methylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.2]octane]-4'-yl) 4-methylbenzenesulfonate
CID 312333
Adamantane-2,6-diol, di(p-toluenesulfonate)
CID 562594
1,4-Dioxaspiro[4.5]dec-8-ylmethyl p-toluenesulfonate
CID 15565565
5-(1-Adamantylmethoxy)pentyl 4-methylbenzenesulfonate
CID 57925014
[(3R,5R)-8,11-dioxadispiro[4.1.47.35]tetradecan-3-yl]methyl 4-methylbenzenesulfonate
CID 58661762

Frequently Asked Questions

What is the IUPAC name of [(3'S,5'R)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3'S,5'R)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]methyl 4-methylbenzenesulfonate (CID 10714681) is [(3'S,5'R)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3'S,5'R)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3'S,5'R)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC23CC4C[C@H](C2)C2(OCCO2)[C@@H](C4)C3)cc1.
What is the InChIKey of [(3'S,5'R)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is QQCGXWPSRYBZLX-RJSVMHHESA-N. The full InChI is InChI=1S/C20H26O5S/c1-14-2-4-18(5-3-14)26(21,22)25-13-19-10-15-8-16(11-19)20(17(9-15)12-19)23-6-7-24-20/h2-5,15-17H,6-13H2,1H3/t15?,16-,17+,19?.
What are the key properties of [(3'S,5'R)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]methyl 4-methylbenzenesulfonate?
[(3'S,5'R)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 378.49 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'S,5'R)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10714681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).