1,3'-spirobi[indene]-1',2',4',5',6',7'-hexol

C17H12O6 — CID 19005758

IUPAC1,3'-spirobi[indene]-1',2',4',5',6',7'-hexol
SMILESOC1=C(O)C2(C=Cc3ccccc32)c2c(O)c(O)c(O)c(O)c21
InChIInChI=1S/C17H12O6/c18-11-9-10(13(20)15(22)14(11)21)17(16(23)12(9)19)6-5-7-3-1-2-4-8(7)17/h1-6,18-23H
InChIKeyTUHFWSZXPCGHIU-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.62
Rot. Bonds

About 1,3'-spirobi[indene]-1',2',4',5',6',7'-hexol

1,3'-spirobi[indene]-1',2',4',5',6',7'-hexol (PubChem CID 19005758) has the molecular formula C17H12O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is 1,3'-spirobi[indene]-1',2',4',5',6',7'-hexol.

Molecular Properties

Compound Name1,3'-spirobi[indene]-1',2',4',5',6',7'-hexol
PubChem CID19005758
Molecular FormulaC17H12O6
Molecular Weight312.28 g/mol
Exact Mass312.06
IUPAC Name1,3'-spirobi[indene]-1',2',4',5',6',7'-hexol
SMILESOC1=C(O)C2(C=Cc3ccccc32)c2c(O)c(O)c(O)c(O)c21
InChIInChI=1S/C17H12O6/c18-11-9-10(13(20)15(22)14(11)21)17(16(23)12(9)19)6-5-7-3-1-2-4-8(7)17/h1-6,18-23H
InChIKeyTUHFWSZXPCGHIU-UHFFFAOYSA-N
XLogP2.62
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.28
LogP ≤ 52.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3'-spirobi[indene]-1',2',4',5',6',7'-hexol?
The IUPAC name of 1,3'-spirobi[indene]-1',2',4',5',6',7'-hexol (CID 19005758) is 1,3'-spirobi[indene]-1',2',4',5',6',7'-hexol.
What is the SMILES notation for 1,3'-spirobi[indene]-1',2',4',5',6',7'-hexol?
The canonical SMILES for 1,3'-spirobi[indene]-1',2',4',5',6',7'-hexol is OC1=C(O)C2(C=Cc3ccccc32)c2c(O)c(O)c(O)c(O)c21.
What is the InChIKey of 1,3'-spirobi[indene]-1',2',4',5',6',7'-hexol?
The InChIKey is TUHFWSZXPCGHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O6/c18-11-9-10(13(20)15(22)14(11)21)17(16(23)12(9)19)6-5-7-3-1-2-4-8(7)17/h1-6,18-23H.
What are the key properties of 1,3'-spirobi[indene]-1',2',4',5',6',7'-hexol?
1,3'-spirobi[indene]-1',2',4',5',6',7'-hexol has a molecular weight of 312.28 g/mol, XLogP of 2.62, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3'-spirobi[indene]-1',2',4',5',6',7'-hexol is sourced from PubChem (CID 19005758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).