3-(1-oxaspiro[4.5]decan-2-ylmethyl)bicyclo[3.1.0]hexane-3-carboxylic acid

C17H26O3 — CID 102899338

IUPAC3-(1-oxaspiro[4.5]decan-2-ylmethyl)bicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(O)C1(CC2CCC3(CCCCC3)O2)CC2CC2C1
InChIInChI=1S/C17H26O3/c18-15(19)16(9-12-8-13(12)10-16)11-14-4-7-17(20-14)5-2-1-3-6-17/h12-14H,1-11H2,(H,18,19)
InChIKeyHFFLGWKEBSERTK-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.76
Rot. Bonds3

About 3-(1-oxaspiro[4.5]decan-2-ylmethyl)bicyclo[3.1.0]hexane-3-carboxylic acid

3-(1-oxaspiro[4.5]decan-2-ylmethyl)bicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 102899338) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 3-(1-oxaspiro[4.5]decan-2-ylmethyl)bicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name3-(1-oxaspiro[4.5]decan-2-ylmethyl)bicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID102899338
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name3-(1-oxaspiro[4.5]decan-2-ylmethyl)bicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(O)C1(CC2CCC3(CCCCC3)O2)CC2CC2C1
InChIInChI=1S/C17H26O3/c18-15(19)16(9-12-8-13(12)10-16)11-14-4-7-17(20-14)5-2-1-3-6-17/h12-14H,1-11H2,(H,18,19)
InChIKeyHFFLGWKEBSERTK-UHFFFAOYSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 102899318
3-(1-oxaspiro[4.5]decan-2-ylmethyl)piperidine-3-carboxylic acid
CID 102899317
3-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid
CID 102901902
2-(1-oxaspiro[4.4]nonan-2-ylmethyl)thiolane-2-carboxylic acid
CID 102901904
[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclooctyl]methanamine
CID 102901881
[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclohexyl]methanamine
CID 102900287
[3-methyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)cyclohexyl]methanamine
CID 102901857
2-[[1-(bromomethyl)cyclopentyl]methyl]-1-oxaspiro[4.5]decane
CID 102902158
2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane
CID 102902155
3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)propanoic acid
CID 102899699
2-(1-oxaspiro[4.5]decan-2-ylmethoxy)acetic acid
CID 102896245
(2R)-2-amino-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid
CID 106702778

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxaspiro[4.5]decan-2-ylmethyl)bicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of 3-(1-oxaspiro[4.5]decan-2-ylmethyl)bicyclo[3.1.0]hexane-3-carboxylic acid (CID 102899338) is 3-(1-oxaspiro[4.5]decan-2-ylmethyl)bicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for 3-(1-oxaspiro[4.5]decan-2-ylmethyl)bicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for 3-(1-oxaspiro[4.5]decan-2-ylmethyl)bicyclo[3.1.0]hexane-3-carboxylic acid is O=C(O)C1(CC2CCC3(CCCCC3)O2)CC2CC2C1.
What is the InChIKey of 3-(1-oxaspiro[4.5]decan-2-ylmethyl)bicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is HFFLGWKEBSERTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c18-15(19)16(9-12-8-13(12)10-16)11-14-4-7-17(20-14)5-2-1-3-6-17/h12-14H,1-11H2,(H,18,19).
What are the key properties of 3-(1-oxaspiro[4.5]decan-2-ylmethyl)bicyclo[3.1.0]hexane-3-carboxylic acid?
3-(1-oxaspiro[4.5]decan-2-ylmethyl)bicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 278.39 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxaspiro[4.5]decan-2-ylmethyl)bicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 102899338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).