methyl (2R)-2-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2-(4-methylphenyl)sulfonylacetate

C20H26O4S — CID 102216511

IUPACmethyl (2R)-2-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2-(4-methylphenyl)sulfonylacetate
SMILESC=C1[C@@H]([C@H](C(=O)OC)S(=O)(=O)c2ccc(C)cc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C20H26O4S/c1-12-6-8-15(9-7-12)25(22,23)18(19(21)24-5)16-10-14-11-17(13(16)2)20(14,3)4/h6-9,14,16-18H,2,10-11H2,1,3-5H3/t14-,16-,17-,18+/m0/s1
InChIKeyGOFYWOAKNZHKEW-LEUOFYLZSA-N
MW362.49 g/mol
LogP3.55
Rot. Bonds4

About methyl (2R)-2-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2-(4-methylphenyl)sulfonylacetate

methyl (2R)-2-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2-(4-methylphenyl)sulfonylacetate (PubChem CID 102216511) has the molecular formula C20H26O4S and a molecular weight of 362.49 g/mol. Its IUPAC name is methyl (2R)-2-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2-(4-methylphenyl)sulfonylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2-(4-methylphenyl)sulfonylacetate
PubChem CID102216511
Molecular FormulaC20H26O4S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Namemethyl (2R)-2-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2-(4-methylphenyl)sulfonylacetate
SMILESC=C1[C@@H]([C@H](C(=O)OC)S(=O)(=O)c2ccc(C)cc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C20H26O4S/c1-12-6-8-15(9-7-12)25(22,23)18(19(21)24-5)16-10-14-11-17(13(16)2)20(14,3)4/h6-9,14,16-18H,2,10-11H2,1,3-5H3/t14-,16-,17-,18+/m0/s1
InChIKeyGOFYWOAKNZHKEW-LEUOFYLZSA-N
XLogP3.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl] 3-O-methyl 2-(4-methylphenyl)sulfonylpropanedioate
CID 102216507
3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid
CID 20771567
methyl (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 7312748
methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 3937055
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 15506021
methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate
CID 157254302
methyl 2-[2,2,6,6-tetramethyl-4-(4-methylphenyl)sulfonyloxy(115N)azinan-1-yl]oxypropanoate
CID 10873390
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
(1R,2R,3S,5R)-6,6-dimethyl-2-[(4-methylphenyl)sulfonylamino]bicyclo[3.1.1]heptane-3-carboxamide
CID 102497273
methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate
CID 10496158

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2-(4-methylphenyl)sulfonylacetate?
The IUPAC name of methyl (2R)-2-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2-(4-methylphenyl)sulfonylacetate (CID 102216511) is methyl (2R)-2-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2-(4-methylphenyl)sulfonylacetate.
What is the SMILES notation for methyl (2R)-2-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2-(4-methylphenyl)sulfonylacetate?
The canonical SMILES for methyl (2R)-2-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2-(4-methylphenyl)sulfonylacetate is C=C1[C@@H]([C@H](C(=O)OC)S(=O)(=O)c2ccc(C)cc2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of methyl (2R)-2-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2-(4-methylphenyl)sulfonylacetate?
The InChIKey is GOFYWOAKNZHKEW-LEUOFYLZSA-N. The full InChI is InChI=1S/C20H26O4S/c1-12-6-8-15(9-7-12)25(22,23)18(19(21)24-5)16-10-14-11-17(13(16)2)20(14,3)4/h6-9,14,16-18H,2,10-11H2,1,3-5H3/t14-,16-,17-,18+/m0/s1.
What are the key properties of methyl (2R)-2-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2-(4-methylphenyl)sulfonylacetate?
methyl (2R)-2-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2-(4-methylphenyl)sulfonylacetate has a molecular weight of 362.49 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1R,3S,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-2-(4-methylphenyl)sulfonylacetate is sourced from PubChem (CID 102216511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).