(5S,6S)-8-benzylsulfonyl-1-oxa-8-azaspiro[4.5]decan-6-ol

C15H21NO4S — CID 110159731

IUPAC(5S,6S)-8-benzylsulfonyl-1-oxa-8-azaspiro[4.5]decan-6-ol
SMILESO=S(=O)(Cc1ccccc1)N1CC[C@@]2(CCCO2)[C@@H](O)C1
InChIInChI=1S/C15H21NO4S/c17-14-11-16(9-8-15(14)7-4-10-20-15)21(18,19)12-13-5-2-1-3-6-13/h1-3,5-6,14,17H,4,7-12H2/t14-,15-/m0/s1
InChIKeyGEVQBELZLRDGMA-GJZGRUSLSA-N
MW311.40 g/mol
LogP1.13
Rot. Bonds3

About (5S,6S)-8-benzylsulfonyl-1-oxa-8-azaspiro[4.5]decan-6-ol

(5S,6S)-8-benzylsulfonyl-1-oxa-8-azaspiro[4.5]decan-6-ol (PubChem CID 110159731) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (5S,6S)-8-benzylsulfonyl-1-oxa-8-azaspiro[4.5]decan-6-ol.

Molecular Properties

Compound Name(5S,6S)-8-benzylsulfonyl-1-oxa-8-azaspiro[4.5]decan-6-ol
PubChem CID110159731
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(5S,6S)-8-benzylsulfonyl-1-oxa-8-azaspiro[4.5]decan-6-ol
SMILESO=S(=O)(Cc1ccccc1)N1CC[C@@]2(CCCO2)[C@@H](O)C1
InChIInChI=1S/C15H21NO4S/c17-14-11-16(9-8-15(14)7-4-10-20-15)21(18,19)12-13-5-2-1-3-6-13/h1-3,5-6,14,17H,4,7-12H2/t14-,15-/m0/s1
InChIKeyGEVQBELZLRDGMA-GJZGRUSLSA-N
XLogP1.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 110159618
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CID 92966032
2-benzyl-4-benzylsulfonylmorpholine
CID 71801614
1-benzylsulfonyl-3-methylpiperidin-4-ol
CID 114501633
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
(5S,6S)-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-6-ol
CID 110156016
(5S,6S)-8-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-6-ol
CID 110156761
1-[(6S)-4-benzylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 95043176
4-[(3R)-1-benzylsulfonylpiperidin-3-yl]morpholine
CID 25384275
[(3R)-4-benzoyloxy-1-benzylsulfonyl-3-[(dimethylamino)methyl]piperidin-4-yl] benzoate
CID 175983748
1,5,9-tris(benzylsulfonyl)-3-(chloromethyl)-1,5,9-triazacyclododecane
CID 140984161
4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 106668383

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-8-benzylsulfonyl-1-oxa-8-azaspiro[4.5]decan-6-ol?
The IUPAC name of (5S,6S)-8-benzylsulfonyl-1-oxa-8-azaspiro[4.5]decan-6-ol (CID 110159731) is (5S,6S)-8-benzylsulfonyl-1-oxa-8-azaspiro[4.5]decan-6-ol.
What is the SMILES notation for (5S,6S)-8-benzylsulfonyl-1-oxa-8-azaspiro[4.5]decan-6-ol?
The canonical SMILES for (5S,6S)-8-benzylsulfonyl-1-oxa-8-azaspiro[4.5]decan-6-ol is O=S(=O)(Cc1ccccc1)N1CC[C@@]2(CCCO2)[C@@H](O)C1.
What is the InChIKey of (5S,6S)-8-benzylsulfonyl-1-oxa-8-azaspiro[4.5]decan-6-ol?
The InChIKey is GEVQBELZLRDGMA-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H21NO4S/c17-14-11-16(9-8-15(14)7-4-10-20-15)21(18,19)12-13-5-2-1-3-6-13/h1-3,5-6,14,17H,4,7-12H2/t14-,15-/m0/s1.
What are the key properties of (5S,6S)-8-benzylsulfonyl-1-oxa-8-azaspiro[4.5]decan-6-ol?
(5S,6S)-8-benzylsulfonyl-1-oxa-8-azaspiro[4.5]decan-6-ol has a molecular weight of 311.40 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-8-benzylsulfonyl-1-oxa-8-azaspiro[4.5]decan-6-ol is sourced from PubChem (CID 110159731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).