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

C9H18O6 — CID 54055102

IUPAC(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2,3-dimethylheptanal
SMILESCC(O)[C@@H](O)[C@@H](O)[C@](C)(O)[C@@](C)(O)C=O
InChIInChI=1S/C9H18O6/c1-5(11)6(12)7(13)9(3,15)8(2,14)4-10/h4-7,11-15H,1-3H3/t5?,6-,7-,8+,9+/m1/s1
InChIKeyLVRLWXWWPBPNLH-BDBGQCIPSA-N
MW222.24 g/mol
LogP-2.21
Rot. Bonds5

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

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2,3-dimethylheptanal (PubChem CID 54055102) has the molecular formula C9H18O6 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2,3-dimethylheptanal.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2,3-dimethylheptanal
PubChem CID54055102
Molecular FormulaC9H18O6
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2,3-dimethylheptanal
SMILESCC(O)[C@@H](O)[C@@H](O)[C@](C)(O)[C@@](C)(O)C=O
InChIInChI=1S/C9H18O6/c1-5(11)6(12)7(13)9(3,15)8(2,14)4-10/h4-7,11-15H,1-3H3/t5?,6-,7-,8+,9+/m1/s1
InChIKeyLVRLWXWWPBPNLH-BDBGQCIPSA-N
XLogP-2.21
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-2.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2,3-dimethylheptanal?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2,3-dimethylheptanal (CID 54055102) is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2,3-dimethylheptanal.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2,3-dimethylheptanal?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2,3-dimethylheptanal is CC(O)[C@@H](O)[C@@H](O)[C@](C)(O)[C@@](C)(O)C=O.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2,3-dimethylheptanal?
The InChIKey is LVRLWXWWPBPNLH-BDBGQCIPSA-N. The full InChI is InChI=1S/C9H18O6/c1-5(11)6(12)7(13)9(3,15)8(2,14)4-10/h4-7,11-15H,1-3H3/t5?,6-,7-,8+,9+/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2,3-dimethylheptanal?
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2,3-dimethylheptanal has a molecular weight of 222.24 g/mol, XLogP of -2.21, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2,3-dimethylheptanal is sourced from PubChem (CID 54055102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).