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

C17H28O3S — CID 79907917

IUPAC3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(C(=O)O)(C2CCOC3(CCSCC3)C2)C1
InChIInChI=1S/C17H28O3S/c1-13-3-2-5-17(11-13,15(18)19)14-4-8-20-16(12-14)6-9-21-10-7-16/h13-14H,2-12H2,1H3,(H,18,19)
InChIKeyHALIFIQQTYZTHB-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.96
Rot. Bonds2

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

3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 79907917) has the molecular formula C17H28O3S and a molecular weight of 312.48 g/mol. Its IUPAC name is 3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid
PubChem CID79907917
Molecular FormulaC17H28O3S
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(C(=O)O)(C2CCOC3(CCSCC3)C2)C1
InChIInChI=1S/C17H28O3S/c1-13-3-2-5-17(11-13,15(18)19)14-4-8-20-16(12-14)6-9-21-10-7-16/h13-14H,2-12H2,1H3,(H,18,19)
InChIKeyHALIFIQQTYZTHB-UHFFFAOYSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1,1-dioxothiolane-3-carboxylic acid
CID 115337933
1-(6-oxaspiro[4.5]decan-9-yl)cyclooctane-1-carboxylic acid
CID 80610980
3-methyl-1-(oxan-3-yl)cyclohexane-1-carboxylic acid
CID 107137942
3-ethyl-1-(5-oxaspiro[3.5]nonan-8-yl)cyclohexane-1-carboxylic acid
CID 79923331
3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid
CID 79902944
3-(5-oxaspiro[3.5]nonan-8-yl)oxane-3-carboxylic acid
CID 103739463
2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclopentan-1-ol
CID 79913501
4,4-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexan-1-ol
CID 79912723
2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexan-1-ol
CID 79913520
cyclohexyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79913237
cyclooctyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 80609661
3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid
CID 115337903

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid (CID 79907917) is 3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid is CC1CCCC(C(=O)O)(C2CCOC3(CCSCC3)C2)C1.
What is the InChIKey of 3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid?
The InChIKey is HALIFIQQTYZTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3S/c1-13-3-2-5-17(11-13,15(18)19)14-4-8-20-16(12-14)6-9-21-10-7-16/h13-14H,2-12H2,1H3,(H,18,19).
What are the key properties of 3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid?
3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 312.48 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79907917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).