(2S,3R)-2-(hydroxymethyl)spiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one

C15H16O2 — CID 127038877

IUPAC(2S,3R)-2-(hydroxymethyl)spiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one
SMILESO=C1C=C[C@@]2(CC1)c1ccccc1C[C@@H]2CO
InChIInChI=1S/C15H16O2/c16-10-12-9-11-3-1-2-4-14(11)15(12)7-5-13(17)6-8-15/h1-5,7,12,16H,6,8-10H2/t12-,15+/m1/s1
InChIKeyWIEBXMONVAPEAJ-DOMZBBRYSA-N
MW228.29 g/mol
LogP2.01
Rot. Bonds1

About (2S,3R)-2-(hydroxymethyl)spiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one

(2S,3R)-2-(hydroxymethyl)spiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one (PubChem CID 127038877) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is (2S,3R)-2-(hydroxymethyl)spiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one.

Molecular Properties

Compound Name(2S,3R)-2-(hydroxymethyl)spiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one
PubChem CID127038877
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name(2S,3R)-2-(hydroxymethyl)spiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one
SMILESO=C1C=C[C@@]2(CC1)c1ccccc1C[C@@H]2CO
InChIInChI=1S/C15H16O2/c16-10-12-9-11-3-1-2-4-14(11)15(12)7-5-13(17)6-8-15/h1-5,7,12,16H,6,8-10H2/t12-,15+/m1/s1
InChIKeyWIEBXMONVAPEAJ-DOMZBBRYSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(hydroxymethyl)spiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one?
The IUPAC name of (2S,3R)-2-(hydroxymethyl)spiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one (CID 127038877) is (2S,3R)-2-(hydroxymethyl)spiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one.
What is the SMILES notation for (2S,3R)-2-(hydroxymethyl)spiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one?
The canonical SMILES for (2S,3R)-2-(hydroxymethyl)spiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one is O=C1C=C[C@@]2(CC1)c1ccccc1C[C@@H]2CO.
What is the InChIKey of (2S,3R)-2-(hydroxymethyl)spiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one?
The InChIKey is WIEBXMONVAPEAJ-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H16O2/c16-10-12-9-11-3-1-2-4-14(11)15(12)7-5-13(17)6-8-15/h1-5,7,12,16H,6,8-10H2/t12-,15+/m1/s1.
What are the key properties of (2S,3R)-2-(hydroxymethyl)spiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one?
(2S,3R)-2-(hydroxymethyl)spiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one has a molecular weight of 228.29 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(hydroxymethyl)spiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one is sourced from PubChem (CID 127038877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).