(1'R,2S,5'S)-5'-phenylspiro[3H-indene-2,6'-8-oxabicyclo[3.2.1]octane]-1,2'-dione

C21H18O3 — CID 101467095

IUPAC(1'R,2S,5'S)-5'-phenylspiro[3H-indene-2,6'-8-oxabicyclo[3.2.1]octane]-1,2'-dione
SMILESO=C1CC[C@@]2(c3ccccc3)O[C@@H]1C[C@@]21Cc2ccccc2C1=O
InChIInChI=1S/C21H18O3/c22-17-10-11-21(15-7-2-1-3-8-15)20(13-18(17)24-21)12-14-6-4-5-9-16(14)19(20)23/h1-9,18H,10-13H2/t18-,20-,21+/m1/s1
InChIKeyALQWUCGDDLIRLT-NRSPTQNISA-N
MW318.37 g/mol
LogP3.46
Rot. Bonds1

About (1'R,2S,5'S)-5'-phenylspiro[3H-indene-2,6'-8-oxabicyclo[3.2.1]octane]-1,2'-dione

(1'R,2S,5'S)-5'-phenylspiro[3H-indene-2,6'-8-oxabicyclo[3.2.1]octane]-1,2'-dione (PubChem CID 101467095) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is (1'R,2S,5'S)-5'-phenylspiro[3H-indene-2,6'-8-oxabicyclo[3.2.1]octane]-1,2'-dione.

Molecular Properties

Compound Name(1'R,2S,5'S)-5'-phenylspiro[3H-indene-2,6'-8-oxabicyclo[3.2.1]octane]-1,2'-dione
PubChem CID101467095
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name(1'R,2S,5'S)-5'-phenylspiro[3H-indene-2,6'-8-oxabicyclo[3.2.1]octane]-1,2'-dione
SMILESO=C1CC[C@@]2(c3ccccc3)O[C@@H]1C[C@@]21Cc2ccccc2C1=O
InChIInChI=1S/C21H18O3/c22-17-10-11-21(15-7-2-1-3-8-15)20(13-18(17)24-21)12-14-6-4-5-9-16(14)19(20)23/h1-9,18H,10-13H2/t18-,20-,21+/m1/s1
InChIKeyALQWUCGDDLIRLT-NRSPTQNISA-N
XLogP3.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1'R,2S,5'S)-5'-phenylspiro[3H-indene-2,6'-8-oxabicyclo[3.2.1]octane]-1,2'-dione?
The IUPAC name of (1'R,2S,5'S)-5'-phenylspiro[3H-indene-2,6'-8-oxabicyclo[3.2.1]octane]-1,2'-dione (CID 101467095) is (1'R,2S,5'S)-5'-phenylspiro[3H-indene-2,6'-8-oxabicyclo[3.2.1]octane]-1,2'-dione.
What is the SMILES notation for (1'R,2S,5'S)-5'-phenylspiro[3H-indene-2,6'-8-oxabicyclo[3.2.1]octane]-1,2'-dione?
The canonical SMILES for (1'R,2S,5'S)-5'-phenylspiro[3H-indene-2,6'-8-oxabicyclo[3.2.1]octane]-1,2'-dione is O=C1CC[C@@]2(c3ccccc3)O[C@@H]1C[C@@]21Cc2ccccc2C1=O.
What is the InChIKey of (1'R,2S,5'S)-5'-phenylspiro[3H-indene-2,6'-8-oxabicyclo[3.2.1]octane]-1,2'-dione?
The InChIKey is ALQWUCGDDLIRLT-NRSPTQNISA-N. The full InChI is InChI=1S/C21H18O3/c22-17-10-11-21(15-7-2-1-3-8-15)20(13-18(17)24-21)12-14-6-4-5-9-16(14)19(20)23/h1-9,18H,10-13H2/t18-,20-,21+/m1/s1.
What are the key properties of (1'R,2S,5'S)-5'-phenylspiro[3H-indene-2,6'-8-oxabicyclo[3.2.1]octane]-1,2'-dione?
(1'R,2S,5'S)-5'-phenylspiro[3H-indene-2,6'-8-oxabicyclo[3.2.1]octane]-1,2'-dione has a molecular weight of 318.37 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,5'S)-5'-phenylspiro[3H-indene-2,6'-8-oxabicyclo[3.2.1]octane]-1,2'-dione is sourced from PubChem (CID 101467095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).