dimethyl (3S,4S)-3-formyl-4-hydroxyheptanedioate

C10H16O6 — CID 90049974

IUPACdimethyl (3S,4S)-3-formyl-4-hydroxyheptanedioate
SMILESCOC(=O)CC[C@H](O)[C@@H](C=O)CC(=O)OC
InChIInChI=1S/C10H16O6/c1-15-9(13)4-3-8(12)7(6-11)5-10(14)16-2/h6-8,12H,3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyRHWCFZSKECSWSF-SFYZADRCSA-N
MW232.23 g/mol
LogP-0.32
Rot. Bonds7

About dimethyl (3S,4S)-3-formyl-4-hydroxyheptanedioate

dimethyl (3S,4S)-3-formyl-4-hydroxyheptanedioate (PubChem CID 90049974) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is dimethyl (3S,4S)-3-formyl-4-hydroxyheptanedioate.

Molecular Properties

Compound Namedimethyl (3S,4S)-3-formyl-4-hydroxyheptanedioate
PubChem CID90049974
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Namedimethyl (3S,4S)-3-formyl-4-hydroxyheptanedioate
SMILESCOC(=O)CC[C@H](O)[C@@H](C=O)CC(=O)OC
InChIInChI=1S/C10H16O6/c1-15-9(13)4-3-8(12)7(6-11)5-10(14)16-2/h6-8,12H,3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyRHWCFZSKECSWSF-SFYZADRCSA-N
XLogP-0.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
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 dimethyl (3S,4S)-3-formyl-4-hydroxyheptanedioate?
The IUPAC name of dimethyl (3S,4S)-3-formyl-4-hydroxyheptanedioate (CID 90049974) is dimethyl (3S,4S)-3-formyl-4-hydroxyheptanedioate.
What is the SMILES notation for dimethyl (3S,4S)-3-formyl-4-hydroxyheptanedioate?
The canonical SMILES for dimethyl (3S,4S)-3-formyl-4-hydroxyheptanedioate is COC(=O)CC[C@H](O)[C@@H](C=O)CC(=O)OC.
What is the InChIKey of dimethyl (3S,4S)-3-formyl-4-hydroxyheptanedioate?
The InChIKey is RHWCFZSKECSWSF-SFYZADRCSA-N. The full InChI is InChI=1S/C10H16O6/c1-15-9(13)4-3-8(12)7(6-11)5-10(14)16-2/h6-8,12H,3-5H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of dimethyl (3S,4S)-3-formyl-4-hydroxyheptanedioate?
dimethyl (3S,4S)-3-formyl-4-hydroxyheptanedioate has a molecular weight of 232.23 g/mol, XLogP of -0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,4S)-3-formyl-4-hydroxyheptanedioate is sourced from PubChem (CID 90049974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).