methyl (5S,6R)-5,6,7-trihydroxyheptanoate

C8H16O5 — CID 10899465

IUPACmethyl (5S,6R)-5,6,7-trihydroxyheptanoate
SMILESCOC(=O)CCC[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O5/c1-13-8(12)4-2-3-6(10)7(11)5-9/h6-7,9-11H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyRNMFWAFZUNVQOR-NKWVEPMBSA-N
MW192.21 g/mol
LogP-0.96
Rot. Bonds6

About methyl (5S,6R)-5,6,7-trihydroxyheptanoate

methyl (5S,6R)-5,6,7-trihydroxyheptanoate (PubChem CID 10899465) has the molecular formula C8H16O5 and a molecular weight of 192.21 g/mol. Its IUPAC name is methyl (5S,6R)-5,6,7-trihydroxyheptanoate.

Molecular Properties

Compound Namemethyl (5S,6R)-5,6,7-trihydroxyheptanoate
PubChem CID10899465
Molecular FormulaC8H16O5
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Namemethyl (5S,6R)-5,6,7-trihydroxyheptanoate
SMILESCOC(=O)CCC[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H16O5/c1-13-8(12)4-2-3-6(10)7(11)5-9/h6-7,9-11H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyRNMFWAFZUNVQOR-NKWVEPMBSA-N
XLogP-0.96
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R)-5,6,7-trihydroxyheptanoate?
The IUPAC name of methyl (5S,6R)-5,6,7-trihydroxyheptanoate (CID 10899465) is methyl (5S,6R)-5,6,7-trihydroxyheptanoate.
What is the SMILES notation for methyl (5S,6R)-5,6,7-trihydroxyheptanoate?
The canonical SMILES for methyl (5S,6R)-5,6,7-trihydroxyheptanoate is COC(=O)CCC[C@H](O)[C@H](O)CO.
What is the InChIKey of methyl (5S,6R)-5,6,7-trihydroxyheptanoate?
The InChIKey is RNMFWAFZUNVQOR-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H16O5/c1-13-8(12)4-2-3-6(10)7(11)5-9/h6-7,9-11H,2-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of methyl (5S,6R)-5,6,7-trihydroxyheptanoate?
methyl (5S,6R)-5,6,7-trihydroxyheptanoate has a molecular weight of 192.21 g/mol, XLogP of -0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R)-5,6,7-trihydroxyheptanoate is sourced from PubChem (CID 10899465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).