(1R,4S,7S)-4-phenylmethoxyspiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one

C17H16O4 — CID 139261344

IUPAC(1R,4S,7S)-4-phenylmethoxyspiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one
SMILESO=C1OC=C[C@]12CC1O[C@@H]2C=C[C@@H]1OCc1ccccc1
InChIInChI=1S/C17H16O4/c18-16-17(8-9-19-16)10-14-13(6-7-15(17)21-14)20-11-12-4-2-1-3-5-12/h1-9,13-15H,10-11H2/t13-,14?,15+,17+/m0/s1
InChIKeyOTYOGIJQYXMCSF-UNHJMDIJSA-N
MW284.31 g/mol
LogP2.36
Rot. Bonds3

About (1R,4S,7S)-4-phenylmethoxyspiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one

(1R,4S,7S)-4-phenylmethoxyspiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one (PubChem CID 139261344) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is (1R,4S,7S)-4-phenylmethoxyspiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one.

Molecular Properties

Compound Name(1R,4S,7S)-4-phenylmethoxyspiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one
PubChem CID139261344
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name(1R,4S,7S)-4-phenylmethoxyspiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one
SMILESO=C1OC=C[C@]12CC1O[C@@H]2C=C[C@@H]1OCc1ccccc1
InChIInChI=1S/C17H16O4/c18-16-17(8-9-19-16)10-14-13(6-7-15(17)21-14)20-11-12-4-2-1-3-5-12/h1-9,13-15H,10-11H2/t13-,14?,15+,17+/m0/s1
InChIKeyOTYOGIJQYXMCSF-UNHJMDIJSA-N
XLogP2.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S,7S)-4-phenylmethoxyspiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one with MolForge

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Related Compounds

(1S,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene
CID 46702922
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CID 71725331
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(4aR,8S,8aS)-2-phenyl-8-phenylmethoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 14332314
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576
(5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 122657901
3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-carbaldehyde
CID 167068650
4,5-bis(phenylmethoxy)cyclopent-2-en-1-one
CID 11098401
[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
CID 11396973
(1R,6R,7R)-7-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[4.3.1]deca-2,8-diene
CID 10991725
(1R,4S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-1-(2-trimethylsilylethynyl)spiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one
CID 134840502

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S)-4-phenylmethoxyspiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one?
The IUPAC name of (1R,4S,7S)-4-phenylmethoxyspiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one (CID 139261344) is (1R,4S,7S)-4-phenylmethoxyspiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one.
What is the SMILES notation for (1R,4S,7S)-4-phenylmethoxyspiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one?
The canonical SMILES for (1R,4S,7S)-4-phenylmethoxyspiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one is O=C1OC=C[C@]12CC1O[C@@H]2C=C[C@@H]1OCc1ccccc1.
What is the InChIKey of (1R,4S,7S)-4-phenylmethoxyspiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one?
The InChIKey is OTYOGIJQYXMCSF-UNHJMDIJSA-N. The full InChI is InChI=1S/C17H16O4/c18-16-17(8-9-19-16)10-14-13(6-7-15(17)21-14)20-11-12-4-2-1-3-5-12/h1-9,13-15H,10-11H2/t13-,14?,15+,17+/m0/s1.
What are the key properties of (1R,4S,7S)-4-phenylmethoxyspiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one?
(1R,4S,7S)-4-phenylmethoxyspiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one has a molecular weight of 284.31 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S)-4-phenylmethoxyspiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one is sourced from PubChem (CID 139261344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).