(1S,3R,3'R)-1,3'-dihydroxyspiro[1H-2-benzofuran-3,2'-3H-indene]-1'-one

C16H12O4 — CID 51357623

IUPAC(1S,3R,3'R)-1,3'-dihydroxyspiro[1H-2-benzofuran-3,2'-3H-indene]-1'-one
SMILESO=C1c2ccccc2[C@@H](O)[C@@]12O[C@H](O)c1ccccc12
InChIInChI=1S/C16H12O4/c17-13-9-5-1-2-6-10(9)14(18)16(13)12-8-4-3-7-11(12)15(19)20-16/h1-8,13,15,17,19H/t13-,15+,16-/m1/s1
InChIKeyMPFLXGAEOBOYBE-VNQPRFMTSA-N
MW268.27 g/mol
LogP1.83
Rot. Bonds

About (1S,3R,3'R)-1,3'-dihydroxyspiro[1H-2-benzofuran-3,2'-3H-indene]-1'-one

(1S,3R,3'R)-1,3'-dihydroxyspiro[1H-2-benzofuran-3,2'-3H-indene]-1'-one (PubChem CID 51357623) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is (1S,3R,3'R)-1,3'-dihydroxyspiro[1H-2-benzofuran-3,2'-3H-indene]-1'-one.

Molecular Properties

Compound Name(1S,3R,3'R)-1,3'-dihydroxyspiro[1H-2-benzofuran-3,2'-3H-indene]-1'-one
PubChem CID51357623
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name(1S,3R,3'R)-1,3'-dihydroxyspiro[1H-2-benzofuran-3,2'-3H-indene]-1'-one
SMILESO=C1c2ccccc2[C@@H](O)[C@@]12O[C@H](O)c1ccccc12
InChIInChI=1S/C16H12O4/c17-13-9-5-1-2-6-10(9)14(18)16(13)12-8-4-3-7-11(12)15(19)20-16/h1-8,13,15,17,19H/t13-,15+,16-/m1/s1
InChIKeyMPFLXGAEOBOYBE-VNQPRFMTSA-N
XLogP1.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3'R)-1,3'-dihydroxyspiro[1H-2-benzofuran-3,2'-3H-indene]-1'-one?
The IUPAC name of (1S,3R,3'R)-1,3'-dihydroxyspiro[1H-2-benzofuran-3,2'-3H-indene]-1'-one (CID 51357623) is (1S,3R,3'R)-1,3'-dihydroxyspiro[1H-2-benzofuran-3,2'-3H-indene]-1'-one.
What is the SMILES notation for (1S,3R,3'R)-1,3'-dihydroxyspiro[1H-2-benzofuran-3,2'-3H-indene]-1'-one?
The canonical SMILES for (1S,3R,3'R)-1,3'-dihydroxyspiro[1H-2-benzofuran-3,2'-3H-indene]-1'-one is O=C1c2ccccc2[C@@H](O)[C@@]12O[C@H](O)c1ccccc12.
What is the InChIKey of (1S,3R,3'R)-1,3'-dihydroxyspiro[1H-2-benzofuran-3,2'-3H-indene]-1'-one?
The InChIKey is MPFLXGAEOBOYBE-VNQPRFMTSA-N. The full InChI is InChI=1S/C16H12O4/c17-13-9-5-1-2-6-10(9)14(18)16(13)12-8-4-3-7-11(12)15(19)20-16/h1-8,13,15,17,19H/t13-,15+,16-/m1/s1.
What are the key properties of (1S,3R,3'R)-1,3'-dihydroxyspiro[1H-2-benzofuran-3,2'-3H-indene]-1'-one?
(1S,3R,3'R)-1,3'-dihydroxyspiro[1H-2-benzofuran-3,2'-3H-indene]-1'-one has a molecular weight of 268.27 g/mol, XLogP of 1.83, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3'R)-1,3'-dihydroxyspiro[1H-2-benzofuran-3,2'-3H-indene]-1'-one is sourced from PubChem (CID 51357623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).