(4-methylphenyl)sulfonyl (7R,8S)-8-amino-1,4-dioxaspiro[4.5]decane-7-carboxylate

C16H21NO6S — CID 87436014

IUPAC(4-methylphenyl)sulfonyl (7R,8S)-8-amino-1,4-dioxaspiro[4.5]decane-7-carboxylate
SMILESCc1ccc(S(=O)(=O)OC(=O)[C@@H]2CC3(CC[C@@H]2N)OCCO3)cc1
InChIInChI=1S/C16H21NO6S/c1-11-2-4-12(5-3-11)24(19,20)23-15(18)13-10-16(7-6-14(13)17)21-8-9-22-16/h2-5,13-14H,6-10,17H2,1H3/t13-,14+/m1/s1
InChIKeySYKCJJZHKIYZLZ-KGLIPLIRSA-N
MW355.41 g/mol
LogP1.10
Rot. Bonds3

About (4-methylphenyl)sulfonyl (7R,8S)-8-amino-1,4-dioxaspiro[4.5]decane-7-carboxylate

(4-methylphenyl)sulfonyl (7R,8S)-8-amino-1,4-dioxaspiro[4.5]decane-7-carboxylate (PubChem CID 87436014) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl (7R,8S)-8-amino-1,4-dioxaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl (7R,8S)-8-amino-1,4-dioxaspiro[4.5]decane-7-carboxylate
PubChem CID87436014
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name(4-methylphenyl)sulfonyl (7R,8S)-8-amino-1,4-dioxaspiro[4.5]decane-7-carboxylate
SMILESCc1ccc(S(=O)(=O)OC(=O)[C@@H]2CC3(CC[C@@H]2N)OCCO3)cc1
InChIInChI=1S/C16H21NO6S/c1-11-2-4-12(5-3-11)24(19,20)23-15(18)13-10-16(7-6-14(13)17)21-8-9-22-16/h2-5,13-14H,6-10,17H2,1H3/t13-,14+/m1/s1
InChIKeySYKCJJZHKIYZLZ-KGLIPLIRSA-N
XLogP1.10
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 161145350
(7R,8S)-8-amino-1,4-dioxaspiro[4.5]decane-7-carboxylic acid
CID 87436012
bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
ethyl 2-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 19849036
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
ethyl (7S,8S)-8-(propylamino)-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 18632328
(4-methylphenyl)sulfonyl 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
CID 91362010
7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate
CID 146296798
[(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-yl] 4-methylbenzenesulfonate
CID 125031439
7-amino-1,4-dioxaspiro[4.5]decan-8-ol
CID 76655508
spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-2'-yl 4-methylbenzenesulfonate
CID 10406284
magnesium;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate;ethyne;(4-ethynyl-4-hydroxycyclohexyl) 4-methylbenzenesulfonate;methane;(4-oxocyclohexyl) 4-methylbenzenesulfonate;bromide;hydrochloride
CID 167612683

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl (7R,8S)-8-amino-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The IUPAC name of (4-methylphenyl)sulfonyl (7R,8S)-8-amino-1,4-dioxaspiro[4.5]decane-7-carboxylate (CID 87436014) is (4-methylphenyl)sulfonyl (7R,8S)-8-amino-1,4-dioxaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for (4-methylphenyl)sulfonyl (7R,8S)-8-amino-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for (4-methylphenyl)sulfonyl (7R,8S)-8-amino-1,4-dioxaspiro[4.5]decane-7-carboxylate is Cc1ccc(S(=O)(=O)OC(=O)[C@@H]2CC3(CC[C@@H]2N)OCCO3)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl (7R,8S)-8-amino-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The InChIKey is SYKCJJZHKIYZLZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-11-2-4-12(5-3-11)24(19,20)23-15(18)13-10-16(7-6-14(13)17)21-8-9-22-16/h2-5,13-14H,6-10,17H2,1H3/t13-,14+/m1/s1.
What are the key properties of (4-methylphenyl)sulfonyl (7R,8S)-8-amino-1,4-dioxaspiro[4.5]decane-7-carboxylate?
(4-methylphenyl)sulfonyl (7R,8S)-8-amino-1,4-dioxaspiro[4.5]decane-7-carboxylate has a molecular weight of 355.41 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl (7R,8S)-8-amino-1,4-dioxaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 87436014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).