2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid

C13H22O5S — CID 79418015

IUPAC2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid
SMILESO=C(O)C(C1CCS(=O)(=O)C1)C1CCCCCC1O
InChIInChI=1S/C13H22O5S/c14-11-5-3-1-2-4-10(11)12(13(15)16)9-6-7-19(17,18)8-9/h9-12,14H,1-8H2,(H,15,16)
InChIKeyBXGHYMBRHKJOHL-UHFFFAOYSA-N
MW290.38 g/mol
LogP1.06
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid

2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid (PubChem CID 79418015) has the molecular formula C13H22O5S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid
PubChem CID79418015
Molecular FormulaC13H22O5S
Molecular Weight290.38 g/mol
Exact Mass290.12
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid
SMILESO=C(O)C(C1CCS(=O)(=O)C1)C1CCCCCC1O
InChIInChI=1S/C13H22O5S/c14-11-5-3-1-2-4-10(11)12(13(15)16)9-6-7-19(17,18)8-9/h9-12,14H,1-8H2,(H,15,16)
InChIKeyBXGHYMBRHKJOHL-UHFFFAOYSA-N
XLogP1.06
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid
CID 70624754
7-[4-Hydroxy-3-(3-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid
CID 70624755
7-[(2S,3S,4R)-4-hydroxy-3-(8-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid
CID 70624769
7-[4-Hydroxy-3-(3-hydroxyoct-1-ynyl)-1,1-dioxothiolan-2-yl]heptanoic acid
CID 70624770
2-(1,1-Dioxothiolan-3-yl)-3-(oxolan-2-yl)propanoic acid
CID 55091625
2-(1,1-Dioxothiolan-3-yl)heptanoic acid
CID 61128371
2-(1,1-Dioxothiolan-3-yl)undecanoic acid
CID 61131025
2-(1,1-Dioxothiolan-3-yl)nonanoic acid
CID 61131026
2-(1,1-Dioxothiolan-3-yl)octanoic acid
CID 61131221
2-(1,1-Dioxothiolan-3-yl)decanoic acid
CID 61131222
2-(1,1-Dioxothiolan-3-yl)-4-ethyloctanoic acid
CID 61672881
2-(1,1-Dioxothiolan-3-yl)-4-methylheptanoic acid
CID 62264351

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid (CID 79418015) is 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid is O=C(O)C(C1CCS(=O)(=O)C1)C1CCCCCC1O.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid?
The InChIKey is BXGHYMBRHKJOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5S/c14-11-5-3-1-2-4-10(11)12(13(15)16)9-6-7-19(17,18)8-9/h9-12,14H,1-8H2,(H,15,16).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid?
2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid has a molecular weight of 290.38 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycycloheptyl)acetic acid is sourced from PubChem (CID 79418015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).