3-hydroxy-2-(hydroxymethyl)-2-methyl-3-(7-oxooxepan-4-yl)propanoic acid

C11H18O6 — CID 172733501

IUPAC3-hydroxy-2-(hydroxymethyl)-2-methyl-3-(7-oxooxepan-4-yl)propanoic acid
SMILESCC(CO)(C(=O)O)C(O)C1CCOC(=O)CC1
InChIInChI=1S/C11H18O6/c1-11(6-12,10(15)16)9(14)7-2-3-8(13)17-5-4-7/h7,9,12,14H,2-6H2,1H3,(H,15,16)
InChIKeyICOYONXNKYATRN-UHFFFAOYSA-N
MW246.26 g/mol
LogP-0.23
Rot. Bonds4

About 3-hydroxy-2-(hydroxymethyl)-2-methyl-3-(7-oxooxepan-4-yl)propanoic acid

3-hydroxy-2-(hydroxymethyl)-2-methyl-3-(7-oxooxepan-4-yl)propanoic acid (PubChem CID 172733501) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-hydroxy-2-(hydroxymethyl)-2-methyl-3-(7-oxooxepan-4-yl)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(hydroxymethyl)-2-methyl-3-(7-oxooxepan-4-yl)propanoic acid
PubChem CID172733501
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name3-hydroxy-2-(hydroxymethyl)-2-methyl-3-(7-oxooxepan-4-yl)propanoic acid
SMILESCC(CO)(C(=O)O)C(O)C1CCOC(=O)CC1
InChIInChI=1S/C11H18O6/c1-11(6-12,10(15)16)9(14)7-2-3-8(13)17-5-4-7/h7,9,12,14H,2-6H2,1H3,(H,15,16)
InChIKeyICOYONXNKYATRN-UHFFFAOYSA-N
XLogP-0.23
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(hydroxymethyl)-2-methyl-3-(7-oxooxepan-4-yl)propanoic acid?
The IUPAC name of 3-hydroxy-2-(hydroxymethyl)-2-methyl-3-(7-oxooxepan-4-yl)propanoic acid (CID 172733501) is 3-hydroxy-2-(hydroxymethyl)-2-methyl-3-(7-oxooxepan-4-yl)propanoic acid.
What is the SMILES notation for 3-hydroxy-2-(hydroxymethyl)-2-methyl-3-(7-oxooxepan-4-yl)propanoic acid?
The canonical SMILES for 3-hydroxy-2-(hydroxymethyl)-2-methyl-3-(7-oxooxepan-4-yl)propanoic acid is CC(CO)(C(=O)O)C(O)C1CCOC(=O)CC1.
What is the InChIKey of 3-hydroxy-2-(hydroxymethyl)-2-methyl-3-(7-oxooxepan-4-yl)propanoic acid?
The InChIKey is ICOYONXNKYATRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-11(6-12,10(15)16)9(14)7-2-3-8(13)17-5-4-7/h7,9,12,14H,2-6H2,1H3,(H,15,16).
What are the key properties of 3-hydroxy-2-(hydroxymethyl)-2-methyl-3-(7-oxooxepan-4-yl)propanoic acid?
3-hydroxy-2-(hydroxymethyl)-2-methyl-3-(7-oxooxepan-4-yl)propanoic acid has a molecular weight of 246.26 g/mol, XLogP of -0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(hydroxymethyl)-2-methyl-3-(7-oxooxepan-4-yl)propanoic acid is sourced from PubChem (CID 172733501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).