(1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid

C9H12O4 — CID 58708482

IUPAC(1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CCC3(OCCO3)[C@@H]21
InChIInChI=1S/C9H12O4/c10-8(11)6-5-1-2-9(7(5)6)12-3-4-13-9/h5-7H,1-4H2,(H,10,11)/t5-,6+,7-/m0/s1
InChIKeyKGTUQYZTBVDKCK-XVMARJQXSA-N
MW184.19 g/mol
LogP0.47
Rot. Bonds1

About (1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid

(1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid (PubChem CID 58708482) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid.

Molecular Properties

Compound Name(1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
PubChem CID58708482
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CCC3(OCCO3)[C@@H]21
InChIInChI=1S/C9H12O4/c10-8(11)6-5-1-2-9(7(5)6)12-3-4-13-9/h5-7H,1-4H2,(H,10,11)/t5-,6+,7-/m0/s1
InChIKeyKGTUQYZTBVDKCK-XVMARJQXSA-N
XLogP0.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid?
The IUPAC name of (1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid (CID 58708482) is (1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid.
What is the SMILES notation for (1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid?
The canonical SMILES for (1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid is O=C(O)[C@@H]1[C@@H]2CCC3(OCCO3)[C@@H]21.
What is the InChIKey of (1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid?
The InChIKey is KGTUQYZTBVDKCK-XVMARJQXSA-N. The full InChI is InChI=1S/C9H12O4/c10-8(11)6-5-1-2-9(7(5)6)12-3-4-13-9/h5-7H,1-4H2,(H,10,11)/t5-,6+,7-/m0/s1.
What are the key properties of (1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid?
(1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid is sourced from PubChem (CID 58708482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).