(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylhexanal

C8H16O6 — CID 22887073

IUPAC(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylhexanal
SMILESC[C@](O)([C@H](O)CO)[C@H](O)[C@@](C)(O)C=O
InChIInChI=1S/C8H16O6/c1-7(13,4-10)6(12)8(2,14)5(11)3-9/h4-6,9,11-14H,3H2,1-2H3/t5-,6-,7+,8+/m1/s1
InChIKeyZRTHKANSIOJBOQ-NGJRWZKOSA-N
MW208.21 g/mol
LogP-2.60
Rot. Bonds5

About (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylhexanal

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylhexanal (PubChem CID 22887073) has the molecular formula C8H16O6 and a molecular weight of 208.21 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylhexanal.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylhexanal
PubChem CID22887073
Molecular FormulaC8H16O6
Molecular Weight208.21 g/mol
Exact Mass208.09
IUPAC Name(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylhexanal
SMILESC[C@](O)([C@H](O)CO)[C@H](O)[C@@](C)(O)C=O
InChIInChI=1S/C8H16O6/c1-7(13,4-10)6(12)8(2,14)5(11)3-9/h4-6,9,11-14H,3H2,1-2H3/t5-,6-,7+,8+/m1/s1
InChIKeyZRTHKANSIOJBOQ-NGJRWZKOSA-N
XLogP-2.60
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 5-2.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Acid Citrate Dextrose
CID 64730
Vinelose
CID 117386
Virenose
CID 194315
Noviose
CID 5461025
GlyTouCan:G92537FT
CID 5461037
4-Methylmannose
CID 18451710
Methyl glucaric acid
CID 21970121
2,4,5,6-Tetrahydroxy-3-methylhexanal
CID 22611011
4-Methylglucuronic acid
CID 22879651
2,6-Dimethylgalaktose
CID 22887078
2,6-Dimethyl-glucose
CID 22887079
3,4-Dimethylglucose
CID 22887099

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylhexanal?
The IUPAC name of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylhexanal (CID 22887073) is (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylhexanal.
What is the SMILES notation for (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylhexanal?
The canonical SMILES for (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylhexanal is C[C@](O)([C@H](O)CO)[C@H](O)[C@@](C)(O)C=O.
What is the InChIKey of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylhexanal?
The InChIKey is ZRTHKANSIOJBOQ-NGJRWZKOSA-N. The full InChI is InChI=1S/C8H16O6/c1-7(13,4-10)6(12)8(2,14)5(11)3-9/h4-6,9,11-14H,3H2,1-2H3/t5-,6-,7+,8+/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylhexanal?
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylhexanal has a molecular weight of 208.21 g/mol, XLogP of -2.60, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylhexanal is sourced from PubChem (CID 22887073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).