phenyl-[(1'R,5'S)-spiro[1,3-dioxolane-2,9'-3-oxabicyclo[3.3.1]nonane]-7'-yl]methanone

C17H20O4 — CID 131748334

IUPACphenyl-[(1'R,5'S)-spiro[1,3-dioxolane-2,9'-3-oxabicyclo[3.3.1]nonane]-7'-yl]methanone
SMILESO=C(c1ccccc1)C1C[C@H]2COC[C@@H](C1)C21OCCO1
InChIInChI=1S/C17H20O4/c18-16(12-4-2-1-3-5-12)13-8-14-10-19-11-15(9-13)17(14)20-6-7-21-17/h1-5,13-15H,6-11H2/t13?,14-,15+
InChIKeyILDOPFPVKCJJIJ-GOOCMWNKSA-N
MW288.34 g/mol
LogP2.29
Rot. Bonds2

About phenyl-[(1'R,5'S)-spiro[1,3-dioxolane-2,9'-3-oxabicyclo[3.3.1]nonane]-7'-yl]methanone

phenyl-[(1'R,5'S)-spiro[1,3-dioxolane-2,9'-3-oxabicyclo[3.3.1]nonane]-7'-yl]methanone (PubChem CID 131748334) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is phenyl-[(1'R,5'S)-spiro[1,3-dioxolane-2,9'-3-oxabicyclo[3.3.1]nonane]-7'-yl]methanone.

Molecular Properties

Compound Namephenyl-[(1'R,5'S)-spiro[1,3-dioxolane-2,9'-3-oxabicyclo[3.3.1]nonane]-7'-yl]methanone
PubChem CID131748334
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namephenyl-[(1'R,5'S)-spiro[1,3-dioxolane-2,9'-3-oxabicyclo[3.3.1]nonane]-7'-yl]methanone
SMILESO=C(c1ccccc1)C1C[C@H]2COC[C@@H](C1)C21OCCO1
InChIInChI=1S/C17H20O4/c18-16(12-4-2-1-3-5-12)13-8-14-10-19-11-15(9-13)17(14)20-6-7-21-17/h1-5,13-15H,6-11H2/t13?,14-,15+
InChIKeyILDOPFPVKCJJIJ-GOOCMWNKSA-N
XLogP2.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl-[(1'R,5'S)-spiro[1,3-dioxolane-2,9'-3-oxabicyclo[3.3.1]nonane]-7'-yl]methanone?
The IUPAC name of phenyl-[(1'R,5'S)-spiro[1,3-dioxolane-2,9'-3-oxabicyclo[3.3.1]nonane]-7'-yl]methanone (CID 131748334) is phenyl-[(1'R,5'S)-spiro[1,3-dioxolane-2,9'-3-oxabicyclo[3.3.1]nonane]-7'-yl]methanone.
What is the SMILES notation for phenyl-[(1'R,5'S)-spiro[1,3-dioxolane-2,9'-3-oxabicyclo[3.3.1]nonane]-7'-yl]methanone?
The canonical SMILES for phenyl-[(1'R,5'S)-spiro[1,3-dioxolane-2,9'-3-oxabicyclo[3.3.1]nonane]-7'-yl]methanone is O=C(c1ccccc1)C1C[C@H]2COC[C@@H](C1)C21OCCO1.
What is the InChIKey of phenyl-[(1'R,5'S)-spiro[1,3-dioxolane-2,9'-3-oxabicyclo[3.3.1]nonane]-7'-yl]methanone?
The InChIKey is ILDOPFPVKCJJIJ-GOOCMWNKSA-N. The full InChI is InChI=1S/C17H20O4/c18-16(12-4-2-1-3-5-12)13-8-14-10-19-11-15(9-13)17(14)20-6-7-21-17/h1-5,13-15H,6-11H2/t13?,14-,15+.
What are the key properties of phenyl-[(1'R,5'S)-spiro[1,3-dioxolane-2,9'-3-oxabicyclo[3.3.1]nonane]-7'-yl]methanone?
phenyl-[(1'R,5'S)-spiro[1,3-dioxolane-2,9'-3-oxabicyclo[3.3.1]nonane]-7'-yl]methanone has a molecular weight of 288.34 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(1'R,5'S)-spiro[1,3-dioxolane-2,9'-3-oxabicyclo[3.3.1]nonane]-7'-yl]methanone is sourced from PubChem (CID 131748334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).