3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)oxolane-3-carboxylic acid

C14H22O4S — CID 79898799

IUPAC3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1(C2CCOC3(CCSCC3)C2)CCOC1
InChIInChI=1S/C14H22O4S/c15-12(16)14(2-6-17-10-14)11-1-5-18-13(9-11)3-7-19-8-4-13/h11H,1-10H2,(H,15,16)
InChIKeyXDSLIGKBCUKGJX-UHFFFAOYSA-N
MW286.39 g/mol
LogP2.17
Rot. Bonds2

About 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)oxolane-3-carboxylic acid

3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)oxolane-3-carboxylic acid (PubChem CID 79898799) has the molecular formula C14H22O4S and a molecular weight of 286.39 g/mol. Its IUPAC name is 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)oxolane-3-carboxylic acid
PubChem CID79898799
Molecular FormulaC14H22O4S
Molecular Weight286.39 g/mol
Exact Mass286.12
IUPAC Name3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1(C2CCOC3(CCSCC3)C2)CCOC1
InChIInChI=1S/C14H22O4S/c15-12(16)14(2-6-17-10-14)11-1-5-18-13(9-11)3-7-19-8-4-13/h11H,1-10H2,(H,15,16)
InChIKeyXDSLIGKBCUKGJX-UHFFFAOYSA-N
XLogP2.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)oxolane-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)oxolane-3-carboxylic acid?
The IUPAC name of 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)oxolane-3-carboxylic acid (CID 79898799) is 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)oxolane-3-carboxylic acid is O=C(O)C1(C2CCOC3(CCSCC3)C2)CCOC1.
What is the InChIKey of 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)oxolane-3-carboxylic acid?
The InChIKey is XDSLIGKBCUKGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4S/c15-12(16)14(2-6-17-10-14)11-1-5-18-13(9-11)3-7-19-8-4-13/h11H,1-10H2,(H,15,16).
What are the key properties of 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)oxolane-3-carboxylic acid?
3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)oxolane-3-carboxylic acid has a molecular weight of 286.39 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)oxolane-3-carboxylic acid is sourced from PubChem (CID 79898799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).