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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(-)-6-Deoxyerythronolide B
CID 121904
13-Deethyl-6,12-dideoxy-13-methylerythronolide A
CID 193898
Feigrisolide A
CID 11820158
(3R,4S,7S)-4-hydroxy-7-[(2R)-2-hydroxybutyl]-3-methyloxepan-2-one
CID 10262756
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-14-propyl-oxacyclotetradecane-2,10-dione
CID 10408709
8-Deoxylankolide
CID 9980136
(4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one
CID 11424727
(3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxybutyl]-3-methyloxepan-2-one
CID 162937952
(3~{R},4~{S},5~{R},6~{S},7~{S},9~{S},11~{R},12~{S},13~{R},14~{R})-3,5,7,9,11,13,14-heptamethyl-4,6,12-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione
CID 154702645
(3R,4S,5R,6S,7S,9R,10S,11S,12R,13R,14R)-14-ethyl-4,6,10,12-tetrahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 9543570
3,7-Dihydroxy-2,5,8,8-tetramethylnonanoic acid
CID 91265797
Hydroxypinonic acid
CID 129690425

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).