2-hydroxyethyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-carboxylate

C12H18O5 — CID 98394876

IUPAC2-hydroxyethyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-carboxylate
SMILESO=C(OCCO)[C@H]1C[C@@H]2C[C@@H]1C1(C2)OCCO1
InChIInChI=1S/C12H18O5/c13-1-2-15-11(14)9-5-8-6-10(9)12(7-8)16-3-4-17-12/h8-10,13H,1-7H2/t8-,9+,10+/m1/s1
InChIKeyPQINUOGIUKZNDO-UTLUCORTSA-N
MW242.27 g/mol
LogP0.31
Rot. Bonds3

About 2-hydroxyethyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-carboxylate

2-hydroxyethyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-carboxylate (PubChem CID 98394876) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-hydroxyethyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-carboxylate
PubChem CID98394876
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name2-hydroxyethyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-carboxylate
SMILESO=C(OCCO)[C@H]1C[C@@H]2C[C@@H]1C1(C2)OCCO1
InChIInChI=1S/C12H18O5/c13-1-2-15-11(14)9-5-8-6-10(9)12(7-8)16-3-4-17-12/h8-10,13H,1-7H2/t8-,9+,10+/m1/s1
InChIKeyPQINUOGIUKZNDO-UTLUCORTSA-N
XLogP0.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate
CID 66984791
2-hydroxyethyl bicyclo[2.2.1]heptane-2-carboxylate;2-methylpropane
CID 91028448
ethyl (1'R,2'R,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate
CID 21175471
2-O-tert-butyl 1-O-(2-hydroxyethyl) cyclohexane-1,2-dicarboxylate
CID 66983618
methyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate
CID 118298660
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
2-hydroxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 23377191
2-hydroxyethyl (2S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 71195761
2-O-(2-hydroxyethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66983200
(1S,2R,3S)-3-(2-trimethylsilylethoxycarbonyl)cyclobutane-1,2-dicarboxylic acid
CID 70182808
5-[2-[5-(2-hydroxyethoxycarbonyl)oxolane-2-carbonyl]oxyethoxycarbonyl]oxolane-2-carboxylic acid
CID 155790014

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-carboxylate?
The IUPAC name of 2-hydroxyethyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-carboxylate (CID 98394876) is 2-hydroxyethyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-carboxylate.
What is the SMILES notation for 2-hydroxyethyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-carboxylate?
The canonical SMILES for 2-hydroxyethyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-carboxylate is O=C(OCCO)[C@H]1C[C@@H]2C[C@@H]1C1(C2)OCCO1.
What is the InChIKey of 2-hydroxyethyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-carboxylate?
The InChIKey is PQINUOGIUKZNDO-UTLUCORTSA-N. The full InChI is InChI=1S/C12H18O5/c13-1-2-15-11(14)9-5-8-6-10(9)12(7-8)16-3-4-17-12/h8-10,13H,1-7H2/t8-,9+,10+/m1/s1.
What are the key properties of 2-hydroxyethyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-carboxylate?
2-hydroxyethyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (1'S,2'S,4'S)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-carboxylate is sourced from PubChem (CID 98394876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).