(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propan-2-ylsulfanyloxyhexanal

C9H18O6S — CID 87648368

IUPAC(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propan-2-ylsulfanyloxyhexanal
SMILESCC(C)SO[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O6S/c1-5(2)16-15-7(4-11)9(14)8(13)6(12)3-10/h4-10,12-14H,3H2,1-2H3/t6-,7+,8-,9-/m1/s1
InChIKeyDJONJZAZFSFHLS-BZNPZCIMSA-N
MW254.30 g/mol
LogP-1.30
Rot. Bonds8

About (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propan-2-ylsulfanyloxyhexanal

(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propan-2-ylsulfanyloxyhexanal (PubChem CID 87648368) has the molecular formula C9H18O6S and a molecular weight of 254.30 g/mol. Its IUPAC name is (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propan-2-ylsulfanyloxyhexanal.

Molecular Properties

Compound Name(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propan-2-ylsulfanyloxyhexanal
PubChem CID87648368
Molecular FormulaC9H18O6S
Molecular Weight254.30 g/mol
Exact Mass254.08
IUPAC Name(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propan-2-ylsulfanyloxyhexanal
SMILESCC(C)SO[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O6S/c1-5(2)16-15-7(4-11)9(14)8(13)6(12)3-10/h4-10,12-14H,3H2,1-2H3/t6-,7+,8-,9-/m1/s1
InChIKeyDJONJZAZFSFHLS-BZNPZCIMSA-N
XLogP-1.30
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propan-2-ylsulfanyloxyhexanal?
The IUPAC name of (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propan-2-ylsulfanyloxyhexanal (CID 87648368) is (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propan-2-ylsulfanyloxyhexanal.
What is the SMILES notation for (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propan-2-ylsulfanyloxyhexanal?
The canonical SMILES for (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propan-2-ylsulfanyloxyhexanal is CC(C)SO[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propan-2-ylsulfanyloxyhexanal?
The InChIKey is DJONJZAZFSFHLS-BZNPZCIMSA-N. The full InChI is InChI=1S/C9H18O6S/c1-5(2)16-15-7(4-11)9(14)8(13)6(12)3-10/h4-10,12-14H,3H2,1-2H3/t6-,7+,8-,9-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propan-2-ylsulfanyloxyhexanal?
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propan-2-ylsulfanyloxyhexanal has a molecular weight of 254.30 g/mol, XLogP of -1.30, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propan-2-ylsulfanyloxyhexanal is sourced from PubChem (CID 87648368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).