2,3,4,5,6-pentahydroxyhexanal;2-propan-2-yl-2H-thiopyran

C14H24O6S — CID 175414192

IUPAC2,3,4,5,6-pentahydroxyhexanal;2-propan-2-yl-2H-thiopyran
SMILESCC(C)C1C=CC=CS1.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H12S.C6H12O6/c1-7(2)8-5-3-4-6-9-8;7-1-3(9)5(11)6(12)4(10)2-8/h3-8H,1-2H3;1,3-6,8-12H,2H2
InChIKeyILKCIQVMFRLVDJ-UHFFFAOYSA-N
MW320.41 g/mol
LogP-0.55
Rot. Bonds6

About 2,3,4,5,6-pentahydroxyhexanal;2-propan-2-yl-2H-thiopyran

2,3,4,5,6-pentahydroxyhexanal;2-propan-2-yl-2H-thiopyran (PubChem CID 175414192) has the molecular formula C14H24O6S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxyhexanal;2-propan-2-yl-2H-thiopyran.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxyhexanal;2-propan-2-yl-2H-thiopyran
PubChem CID175414192
Molecular FormulaC14H24O6S
Molecular Weight320.41 g/mol
Exact Mass320.13
IUPAC Name2,3,4,5,6-pentahydroxyhexanal;2-propan-2-yl-2H-thiopyran
SMILESCC(C)C1C=CC=CS1.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H12S.C6H12O6/c1-7(2)8-5-3-4-6-9-8;7-1-3(9)5(11)6(12)4(10)2-8/h3-8H,1-2H3;1,3-6,8-12H,2H2
InChIKeyILKCIQVMFRLVDJ-UHFFFAOYSA-N
XLogP-0.55
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxyhexanal;2-propan-2-yl-2H-thiopyran?
The IUPAC name of 2,3,4,5,6-pentahydroxyhexanal;2-propan-2-yl-2H-thiopyran (CID 175414192) is 2,3,4,5,6-pentahydroxyhexanal;2-propan-2-yl-2H-thiopyran.
What is the SMILES notation for 2,3,4,5,6-pentahydroxyhexanal;2-propan-2-yl-2H-thiopyran?
The canonical SMILES for 2,3,4,5,6-pentahydroxyhexanal;2-propan-2-yl-2H-thiopyran is CC(C)C1C=CC=CS1.O=CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2,3,4,5,6-pentahydroxyhexanal;2-propan-2-yl-2H-thiopyran?
The InChIKey is ILKCIQVMFRLVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S.C6H12O6/c1-7(2)8-5-3-4-6-9-8;7-1-3(9)5(11)6(12)4(10)2-8/h3-8H,1-2H3;1,3-6,8-12H,2H2.
What are the key properties of 2,3,4,5,6-pentahydroxyhexanal;2-propan-2-yl-2H-thiopyran?
2,3,4,5,6-pentahydroxyhexanal;2-propan-2-yl-2H-thiopyran has a molecular weight of 320.41 g/mol, XLogP of -0.55, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxyhexanal;2-propan-2-yl-2H-thiopyran is sourced from PubChem (CID 175414192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).