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

C16H26O3S — CID 79898797

IUPAC1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C2CCOC3(CCSCC3)C2)CCCCC1
InChIInChI=1S/C16H26O3S/c17-14(18)16(5-2-1-3-6-16)13-4-9-19-15(12-13)7-10-20-11-8-15/h13H,1-12H2,(H,17,18)
InChIKeyZHPRCPQFEALSDW-UHFFFAOYSA-N
MW298.45 g/mol
LogP3.71
Rot. Bonds2

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

1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 79898797) has the molecular formula C16H26O3S and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid
PubChem CID79898797
Molecular FormulaC16H26O3S
Molecular Weight298.45 g/mol
Exact Mass298.16
IUPAC Name1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C2CCOC3(CCSCC3)C2)CCCCC1
InChIInChI=1S/C16H26O3S/c17-14(18)16(5-2-1-3-6-16)13-4-9-19-15(12-13)7-10-20-11-8-15/h13H,1-12H2,(H,17,18)
InChIKeyZHPRCPQFEALSDW-UHFFFAOYSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid (CID 79898797) is 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid is O=C(O)C1(C2CCOC3(CCSCC3)C2)CCCCC1.
What is the InChIKey of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid?
The InChIKey is ZHPRCPQFEALSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3S/c17-14(18)16(5-2-1-3-6-16)13-4-9-19-15(12-13)7-10-20-11-8-15/h13H,1-12H2,(H,17,18).
What are the key properties of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid?
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 298.45 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79898797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).