6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanal

C12H22O5S — CID 57309659

IUPAC6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanal
SMILESO=CCCCCC[C@H]1S[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O5S/c13-6-4-2-1-3-5-8-10(15)12(17)11(16)9(7-14)18-8/h6,8-12,14-17H,1-5,7H2/t8-,9+,10+,11+,12-/m1/s1
InChIKeyZSCQEVVPJIMNAE-WTPMCQDGSA-N
MW278.37 g/mol
LogP-0.31
Rot. Bonds7

About 6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanal

6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanal (PubChem CID 57309659) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is 6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanal.

Molecular Properties

Compound Name6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanal
PubChem CID57309659
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Name6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanal
SMILESO=CCCCCC[C@H]1S[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O5S/c13-6-4-2-1-3-5-8-10(15)12(17)11(16)9(7-14)18-8/h6,8-12,14-17H,1-5,7H2/t8-,9+,10+,11+,12-/m1/s1
InChIKeyZSCQEVVPJIMNAE-WTPMCQDGSA-N
XLogP-0.31
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]dodecanoic acid
CID 54489044
6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanoic acid
CID 56985329
pentadecanedial
CID 22887412
25-hydroxypentacosanal
CID 90897330
34-hydroxytetratriacontanal
CID 123873694
17-hydroxyheptadecanal
CID 134210784
6-(1,3-dioxolan-2-yl)hexanal
CID 13164762
(2S,3S,4S,5S)-5-(hydroxymethyl)thiolane-2,3,4-triol
CID 57056328
henicos-20-enal
CID 14559831
tridec-12-enal
CID 57284057
(Z)-18-hydroxyoctadec-9-enal
CID 173172919
CID 54363583
CID 54363583

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanal?
The IUPAC name of 6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanal (CID 57309659) is 6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanal.
What is the SMILES notation for 6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanal?
The canonical SMILES for 6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanal is O=CCCCCC[C@H]1S[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanal?
The InChIKey is ZSCQEVVPJIMNAE-WTPMCQDGSA-N. The full InChI is InChI=1S/C12H22O5S/c13-6-4-2-1-3-5-8-10(15)12(17)11(16)9(7-14)18-8/h6,8-12,14-17H,1-5,7H2/t8-,9+,10+,11+,12-/m1/s1.
What are the key properties of 6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanal?
6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanal has a molecular weight of 278.37 g/mol, XLogP of -0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]hexanal is sourced from PubChem (CID 57309659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).