(1'S,4'R,5'R,7'R)-5'-chlorospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid

C10H13ClO4 — CID 7057948

IUPAC(1'S,4'R,5'R,7'R)-5'-chlorospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CC3(OCCO3)[C@H]1C[C@H]2Cl
InChIInChI=1S/C10H13ClO4/c11-7-3-6-8(9(12)13)5(7)4-10(6)14-1-2-15-10/h5-8H,1-4H2,(H,12,13)/t5-,6-,7+,8-/m0/s1
InChIKeyKLBCJXDWJFIPSO-HSNKUXOKSA-N
MW232.66 g/mol
LogP1.08
Rot. Bonds1

About (1'S,4'R,5'R,7'R)-5'-chlorospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid

(1'S,4'R,5'R,7'R)-5'-chlorospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid (PubChem CID 7057948) has the molecular formula C10H13ClO4 and a molecular weight of 232.66 g/mol. Its IUPAC name is (1'S,4'R,5'R,7'R)-5'-chlorospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid.

Molecular Properties

Compound Name(1'S,4'R,5'R,7'R)-5'-chlorospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid
PubChem CID7057948
Molecular FormulaC10H13ClO4
Molecular Weight232.66 g/mol
Exact Mass232.05
IUPAC Name(1'S,4'R,5'R,7'R)-5'-chlorospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CC3(OCCO3)[C@H]1C[C@H]2Cl
InChIInChI=1S/C10H13ClO4/c11-7-3-6-8(9(12)13)5(7)4-10(6)14-1-2-15-10/h5-8H,1-4H2,(H,12,13)/t5-,6-,7+,8-/m0/s1
InChIKeyKLBCJXDWJFIPSO-HSNKUXOKSA-N
XLogP1.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.66
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (1'S,4'R,5'R,7'S)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate
CID 125035398
methyl (1'S,4'R,5'S,7'R)-5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylate
CID 124536792
(1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
CID 58708482
5'-bromospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid;2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid
CID 70196031
(1S,2S,3R,4S)-2,3-dichlorobicyclo[2.1.1]hexane-5-carboxylic acid
CID 98533360
(1'S,2'R,4'S,6'S)-3',3'-dibromospiro[1,3-dioxolane-2,7'-tricyclo[4.2.0.02,4]octane]
CID 135037744
2,2,5-trihydroxybicyclo[2.2.1]heptane-7-carboxylic acid
CID 57010516
(9R)-6-methyl-1,4-dioxaspiro[4.5]decane-9-carboxylic acid
CID 130642210
methyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate
CID 118298660
2'-(2,5-difluorophenyl)spiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylic acid
CID 123667052
(6S,8S)-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid
CID 138684443
(1'R,2'S,6'S)-spiro[1,3-dioxolane-2,8'-tricyclo[5.2.1.02,6]decane]
CID 21116154

Frequently Asked Questions

What is the IUPAC name of (1'S,4'R,5'R,7'R)-5'-chlorospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid?
The IUPAC name of (1'S,4'R,5'R,7'R)-5'-chlorospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid (CID 7057948) is (1'S,4'R,5'R,7'R)-5'-chlorospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid.
What is the SMILES notation for (1'S,4'R,5'R,7'R)-5'-chlorospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid?
The canonical SMILES for (1'S,4'R,5'R,7'R)-5'-chlorospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid is O=C(O)[C@H]1[C@H]2CC3(OCCO3)[C@H]1C[C@H]2Cl.
What is the InChIKey of (1'S,4'R,5'R,7'R)-5'-chlorospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid?
The InChIKey is KLBCJXDWJFIPSO-HSNKUXOKSA-N. The full InChI is InChI=1S/C10H13ClO4/c11-7-3-6-8(9(12)13)5(7)4-10(6)14-1-2-15-10/h5-8H,1-4H2,(H,12,13)/t5-,6-,7+,8-/m0/s1.
What are the key properties of (1'S,4'R,5'R,7'R)-5'-chlorospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid?
(1'S,4'R,5'R,7'R)-5'-chlorospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid has a molecular weight of 232.66 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4'R,5'R,7'R)-5'-chlorospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid is sourced from PubChem (CID 7057948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).