(2S,4S,6S)-2-[2-(benzenesulfonyl)ethyl]-1,7-dioxaspiro[5.5]undecan-4-ol

C17H24O5S — CID 10958764

IUPAC(2S,4S,6S)-2-[2-(benzenesulfonyl)ethyl]-1,7-dioxaspiro[5.5]undecan-4-ol
SMILESO=S(=O)(CC[C@@H]1C[C@H](O)C[C@]2(CCCCO2)O1)c1ccccc1
InChIInChI=1S/C17H24O5S/c18-14-12-15(22-17(13-14)9-4-5-10-21-17)8-11-23(19,20)16-6-2-1-3-7-16/h1-3,6-7,14-15,18H,4-5,8-13H2/t14-,15+,17-/m0/s1
InChIKeyMVDLTWONSQUKII-UXLLHSPISA-N
MW340.44 g/mol
LogP2.29
Rot. Bonds4

About (2S,4S,6S)-2-[2-(benzenesulfonyl)ethyl]-1,7-dioxaspiro[5.5]undecan-4-ol

(2S,4S,6S)-2-[2-(benzenesulfonyl)ethyl]-1,7-dioxaspiro[5.5]undecan-4-ol (PubChem CID 10958764) has the molecular formula C17H24O5S and a molecular weight of 340.44 g/mol. Its IUPAC name is (2S,4S,6S)-2-[2-(benzenesulfonyl)ethyl]-1,7-dioxaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name(2S,4S,6S)-2-[2-(benzenesulfonyl)ethyl]-1,7-dioxaspiro[5.5]undecan-4-ol
PubChem CID10958764
Molecular FormulaC17H24O5S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Name(2S,4S,6S)-2-[2-(benzenesulfonyl)ethyl]-1,7-dioxaspiro[5.5]undecan-4-ol
SMILESO=S(=O)(CC[C@@H]1C[C@H](O)C[C@]2(CCCCO2)O1)c1ccccc1
InChIInChI=1S/C17H24O5S/c18-14-12-15(22-17(13-14)9-4-5-10-21-17)8-11-23(19,20)16-6-2-1-3-7-16/h1-3,6-7,14-15,18H,4-5,8-13H2/t14-,15+,17-/m0/s1
InChIKeyMVDLTWONSQUKII-UXLLHSPISA-N
XLogP2.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 44303478
(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
CID 127028585
(+-)-endo-7-Ethyl-5-methyl-3-(phenylsulfonyl)-6,8-dioxa-bicyclo[3.2.1]octan
CID 366363
Zqqpczykpljyiy-cvearbpzsa-
CID 11197672
Phenyl 4-O-beta-D-galactopyranosyl-1-thio-beta-D-glucopyranoside
CID 10928206
2-(Benzenesulfonyl)-4,5-dimethoxy-6-(methoxymethyl)oxan-3-ol
CID 397411
(2S,6S)-4-methylidene-2-(2-phenylsulfanylethyl)-1,7-dioxaspiro[5.5]undecane
CID 10902799
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
CID 10939278
(2R,4R,6R)-2-methoxy-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-4-ol
CID 11220252
(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol
CID 11408460
(2R,4R,5R)-2-methyl-4-[(S)-phenylsulfinyl]-1,10-dioxaspiro[4.5]decane
CID 14212295
(2R,4aR,6S,8aR)-2-(benzenesulfonyl)-6-methoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 25197716

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-2-[2-(benzenesulfonyl)ethyl]-1,7-dioxaspiro[5.5]undecan-4-ol?
The IUPAC name of (2S,4S,6S)-2-[2-(benzenesulfonyl)ethyl]-1,7-dioxaspiro[5.5]undecan-4-ol (CID 10958764) is (2S,4S,6S)-2-[2-(benzenesulfonyl)ethyl]-1,7-dioxaspiro[5.5]undecan-4-ol.
What is the SMILES notation for (2S,4S,6S)-2-[2-(benzenesulfonyl)ethyl]-1,7-dioxaspiro[5.5]undecan-4-ol?
The canonical SMILES for (2S,4S,6S)-2-[2-(benzenesulfonyl)ethyl]-1,7-dioxaspiro[5.5]undecan-4-ol is O=S(=O)(CC[C@@H]1C[C@H](O)C[C@]2(CCCCO2)O1)c1ccccc1.
What is the InChIKey of (2S,4S,6S)-2-[2-(benzenesulfonyl)ethyl]-1,7-dioxaspiro[5.5]undecan-4-ol?
The InChIKey is MVDLTWONSQUKII-UXLLHSPISA-N. The full InChI is InChI=1S/C17H24O5S/c18-14-12-15(22-17(13-14)9-4-5-10-21-17)8-11-23(19,20)16-6-2-1-3-7-16/h1-3,6-7,14-15,18H,4-5,8-13H2/t14-,15+,17-/m0/s1.
What are the key properties of (2S,4S,6S)-2-[2-(benzenesulfonyl)ethyl]-1,7-dioxaspiro[5.5]undecan-4-ol?
(2S,4S,6S)-2-[2-(benzenesulfonyl)ethyl]-1,7-dioxaspiro[5.5]undecan-4-ol has a molecular weight of 340.44 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-2-[2-(benzenesulfonyl)ethyl]-1,7-dioxaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 10958764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).