[(1R,2R,4R)-2-hydroxy-2-methylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-yl]methyl 4-methylbenzenesulfonate

C18H24O4S — CID 11544583

IUPAC[(1R,2R,4R)-2-hydroxy-2-methylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@]23CC[C@H](C[C@@]2(C)O)C32CC2)cc1
InChIInChI=1S/C18H24O4S/c1-13-3-5-15(6-4-13)23(20,21)22-12-18-8-7-14(11-16(18,2)19)17(18)9-10-17/h3-6,14,19H,7-12H2,1-2H3/t14-,16-,18-/m1/s1
InChIKeySBTUYCJGPSMSSG-QGPMSJSTSA-N
MW336.45 g/mol
LogP3.03
Rot. Bonds4

About [(1R,2R,4R)-2-hydroxy-2-methylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-yl]methyl 4-methylbenzenesulfonate

[(1R,2R,4R)-2-hydroxy-2-methylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11544583) has the molecular formula C18H24O4S and a molecular weight of 336.45 g/mol. Its IUPAC name is [(1R,2R,4R)-2-hydroxy-2-methylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R,4R)-2-hydroxy-2-methylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-yl]methyl 4-methylbenzenesulfonate
PubChem CID11544583
Molecular FormulaC18H24O4S
Molecular Weight336.45 g/mol
Exact Mass336.14
IUPAC Name[(1R,2R,4R)-2-hydroxy-2-methylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@]23CC[C@H](C[C@@]2(C)O)C32CC2)cc1
InChIInChI=1S/C18H24O4S/c1-13-3-5-15(6-4-13)23(20,21)22-12-18-8-7-14(11-16(18,2)19)17(18)9-10-17/h3-6,14,19H,7-12H2,1-2H3/t14-,16-,18-/m1/s1
InChIKeySBTUYCJGPSMSSG-QGPMSJSTSA-N
XLogP3.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate
CID 150803430
(1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate
CID 157205291
(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-methylbenzenesulfonate
CID 89268299
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate
CID 118619462
(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate
CID 118161597
[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 90408439

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-2-hydroxy-2-methylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R,4R)-2-hydroxy-2-methylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-yl]methyl 4-methylbenzenesulfonate (CID 11544583) is [(1R,2R,4R)-2-hydroxy-2-methylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R,4R)-2-hydroxy-2-methylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R,4R)-2-hydroxy-2-methylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@]23CC[C@H](C[C@@]2(C)O)C32CC2)cc1.
What is the InChIKey of [(1R,2R,4R)-2-hydroxy-2-methylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is SBTUYCJGPSMSSG-QGPMSJSTSA-N. The full InChI is InChI=1S/C18H24O4S/c1-13-3-5-15(6-4-13)23(20,21)22-12-18-8-7-14(11-16(18,2)19)17(18)9-10-17/h3-6,14,19H,7-12H2,1-2H3/t14-,16-,18-/m1/s1.
What are the key properties of [(1R,2R,4R)-2-hydroxy-2-methylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-yl]methyl 4-methylbenzenesulfonate?
[(1R,2R,4R)-2-hydroxy-2-methylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 336.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-2-hydroxy-2-methylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11544583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).