ethyl (1'R,2'R,5'R,8'S)-spiro[1,3-dioxolane-2,3'-tricyclo[3.3.0.02,8]octane]-1'-carboxylate

C13H18O4 — CID 10585998

IUPACethyl (1'R,2'R,5'R,8'S)-spiro[1,3-dioxolane-2,3'-tricyclo[3.3.0.02,8]octane]-1'-carboxylate
SMILESCCOC(=O)[C@]12[C@@H]3CC[C@H]1[C@H]2C1(C3)OCCO1
InChIInChI=1S/C13H18O4/c1-2-15-11(14)13-8-3-4-9(13)10(13)12(7-8)16-5-6-17-12/h8-10H,2-7H2,1H3/t8-,9+,10+,13-/m1/s1
InChIKeyZKUKDZPHPPSAIB-KEPMVKOISA-N
MW238.28 g/mol
LogP1.34
Rot. Bonds2

About ethyl (1'R,2'R,5'R,8'S)-spiro[1,3-dioxolane-2,3'-tricyclo[3.3.0.02,8]octane]-1'-carboxylate

ethyl (1'R,2'R,5'R,8'S)-spiro[1,3-dioxolane-2,3'-tricyclo[3.3.0.02,8]octane]-1'-carboxylate (PubChem CID 10585998) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl (1'R,2'R,5'R,8'S)-spiro[1,3-dioxolane-2,3'-tricyclo[3.3.0.02,8]octane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'R,2'R,5'R,8'S)-spiro[1,3-dioxolane-2,3'-tricyclo[3.3.0.02,8]octane]-1'-carboxylate
PubChem CID10585998
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl (1'R,2'R,5'R,8'S)-spiro[1,3-dioxolane-2,3'-tricyclo[3.3.0.02,8]octane]-1'-carboxylate
SMILESCCOC(=O)[C@]12[C@@H]3CC[C@H]1[C@H]2C1(C3)OCCO1
InChIInChI=1S/C13H18O4/c1-2-15-11(14)13-8-3-4-9(13)10(13)12(7-8)16-5-6-17-12/h8-10H,2-7H2,1H3/t8-,9+,10+,13-/m1/s1
InChIKeyZKUKDZPHPPSAIB-KEPMVKOISA-N
XLogP1.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1'R,2'R,5'R,8'S)-spiro[1,3-dioxolane-2,3'-tricyclo[3.3.0.02,8]octane]-1'-carboxylate?
The IUPAC name of ethyl (1'R,2'R,5'R,8'S)-spiro[1,3-dioxolane-2,3'-tricyclo[3.3.0.02,8]octane]-1'-carboxylate (CID 10585998) is ethyl (1'R,2'R,5'R,8'S)-spiro[1,3-dioxolane-2,3'-tricyclo[3.3.0.02,8]octane]-1'-carboxylate.
What is the SMILES notation for ethyl (1'R,2'R,5'R,8'S)-spiro[1,3-dioxolane-2,3'-tricyclo[3.3.0.02,8]octane]-1'-carboxylate?
The canonical SMILES for ethyl (1'R,2'R,5'R,8'S)-spiro[1,3-dioxolane-2,3'-tricyclo[3.3.0.02,8]octane]-1'-carboxylate is CCOC(=O)[C@]12[C@@H]3CC[C@H]1[C@H]2C1(C3)OCCO1.
What is the InChIKey of ethyl (1'R,2'R,5'R,8'S)-spiro[1,3-dioxolane-2,3'-tricyclo[3.3.0.02,8]octane]-1'-carboxylate?
The InChIKey is ZKUKDZPHPPSAIB-KEPMVKOISA-N. The full InChI is InChI=1S/C13H18O4/c1-2-15-11(14)13-8-3-4-9(13)10(13)12(7-8)16-5-6-17-12/h8-10H,2-7H2,1H3/t8-,9+,10+,13-/m1/s1.
What are the key properties of ethyl (1'R,2'R,5'R,8'S)-spiro[1,3-dioxolane-2,3'-tricyclo[3.3.0.02,8]octane]-1'-carboxylate?
ethyl (1'R,2'R,5'R,8'S)-spiro[1,3-dioxolane-2,3'-tricyclo[3.3.0.02,8]octane]-1'-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'R,2'R,5'R,8'S)-spiro[1,3-dioxolane-2,3'-tricyclo[3.3.0.02,8]octane]-1'-carboxylate is sourced from PubChem (CID 10585998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).