(3R)-4-[(2S,6S,8R,10S)-4,4-bis(ethylsulfanyl)-10-hydroxy-8-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]butane-1,3-diol

C19H36O6S2 — CID 11212433

IUPAC(3R)-4-[(2S,6S,8R,10S)-4,4-bis(ethylsulfanyl)-10-hydroxy-8-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]butane-1,3-diol
SMILESCCSC1(SCC)C[C@H](C[C@H](O)CCO)O[C@@]2(C[C@@H](O)C[C@@H](CCO)O2)C1
InChIInChI=1S/C19H36O6S2/c1-3-26-19(27-4-2)12-17(9-14(22)5-7-20)25-18(13-19)11-15(23)10-16(24-18)6-8-21/h14-17,20-23H,3-13H2,1-2H3/t14-,15+,16-,17+,18+/m1/s1
InChIKeyTVKCGJHHKIIZCM-WKULXVSPSA-N
MW424.63 g/mol
LogP2.12
Rot. Bonds10

About (3R)-4-[(2S,6S,8R,10S)-4,4-bis(ethylsulfanyl)-10-hydroxy-8-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]butane-1,3-diol

(3R)-4-[(2S,6S,8R,10S)-4,4-bis(ethylsulfanyl)-10-hydroxy-8-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]butane-1,3-diol (PubChem CID 11212433) has the molecular formula C19H36O6S2 and a molecular weight of 424.63 g/mol. Its IUPAC name is (3R)-4-[(2S,6S,8R,10S)-4,4-bis(ethylsulfanyl)-10-hydroxy-8-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]butane-1,3-diol.

Molecular Properties

Compound Name(3R)-4-[(2S,6S,8R,10S)-4,4-bis(ethylsulfanyl)-10-hydroxy-8-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]butane-1,3-diol
PubChem CID11212433
Molecular FormulaC19H36O6S2
Molecular Weight424.63 g/mol
Exact Mass424.20
IUPAC Name(3R)-4-[(2S,6S,8R,10S)-4,4-bis(ethylsulfanyl)-10-hydroxy-8-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]butane-1,3-diol
SMILESCCSC1(SCC)C[C@H](C[C@H](O)CCO)O[C@@]2(C[C@@H](O)C[C@@H](CCO)O2)C1
InChIInChI=1S/C19H36O6S2/c1-3-26-19(27-4-2)12-17(9-14(22)5-7-20)25-18(13-19)11-15(23)10-16(24-18)6-8-21/h14-17,20-23H,3-13H2,1-2H3/t14-,15+,16-,17+,18+/m1/s1
InChIKeyTVKCGJHHKIIZCM-WKULXVSPSA-N
XLogP2.12
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.63
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3R)-4-[(2S,6S,8R,10S)-4,4-bis(ethylsulfanyl)-10-hydroxy-8-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]butane-1,3-diol with MolForge

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Related Compounds

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CID 394923
1-[6-(1,3-Dithian-2-yl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethane-1,2-diol
CID 496774
(2S)-1-[2-[3-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)propyl]-1,3-dithian-2-yl]propan-2-ol
CID 14358976
1-[2-[10-(Oxan-2-yloxy)decyl]-1,3-dithian-2-yl]propan-2-ol
CID 15685600
1,3-Dithiane, 2-(3-hydroxypentyl)-2-[3-(1-ethoxyethoxy)propyl)]-
CID 593791
(7R,11R)-1,4,8-trioxa-13-thiadispiro[4.1.57.35]pentadecan-11-ol
CID 10105976
(7R,11S)-1,4,8-trioxa-13-thiadispiro[4.1.57.35]pentadecan-11-ol
CID 10263959
(2S,5R)-2-[(3R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59934619
(3R,4S,5S,6R)-2-heptyl-6-(hydroxymethyl)-2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-ylsulfanyl]oxane-3,4,5-triol
CID 89874269
(2S,5S)-2-[(3R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91296103
2-[6-Dodecan-2-ylsulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-ethyloxane-3,4,5-triol
CID 91581246
5-[4,5-Dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-octoxyoxane-3,4-diol
CID 141984319

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2S,6S,8R,10S)-4,4-bis(ethylsulfanyl)-10-hydroxy-8-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]butane-1,3-diol?
The IUPAC name of (3R)-4-[(2S,6S,8R,10S)-4,4-bis(ethylsulfanyl)-10-hydroxy-8-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]butane-1,3-diol (CID 11212433) is (3R)-4-[(2S,6S,8R,10S)-4,4-bis(ethylsulfanyl)-10-hydroxy-8-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]butane-1,3-diol.
What is the SMILES notation for (3R)-4-[(2S,6S,8R,10S)-4,4-bis(ethylsulfanyl)-10-hydroxy-8-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]butane-1,3-diol?
The canonical SMILES for (3R)-4-[(2S,6S,8R,10S)-4,4-bis(ethylsulfanyl)-10-hydroxy-8-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]butane-1,3-diol is CCSC1(SCC)C[C@H](C[C@H](O)CCO)O[C@@]2(C[C@@H](O)C[C@@H](CCO)O2)C1.
What is the InChIKey of (3R)-4-[(2S,6S,8R,10S)-4,4-bis(ethylsulfanyl)-10-hydroxy-8-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]butane-1,3-diol?
The InChIKey is TVKCGJHHKIIZCM-WKULXVSPSA-N. The full InChI is InChI=1S/C19H36O6S2/c1-3-26-19(27-4-2)12-17(9-14(22)5-7-20)25-18(13-19)11-15(23)10-16(24-18)6-8-21/h14-17,20-23H,3-13H2,1-2H3/t14-,15+,16-,17+,18+/m1/s1.
What are the key properties of (3R)-4-[(2S,6S,8R,10S)-4,4-bis(ethylsulfanyl)-10-hydroxy-8-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]butane-1,3-diol?
(3R)-4-[(2S,6S,8R,10S)-4,4-bis(ethylsulfanyl)-10-hydroxy-8-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]butane-1,3-diol has a molecular weight of 424.63 g/mol, XLogP of 2.12, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2S,6S,8R,10S)-4,4-bis(ethylsulfanyl)-10-hydroxy-8-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]butane-1,3-diol is sourced from PubChem (CID 11212433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).