2,2'-spirobi[3aH-cyclohepta[d][1,3]dioxole]

C15H12O4 — CID 58623512

IUPAC2,2'-spirobi[3aH-cyclohepta[d][1,3]dioxole]
SMILESC1=CC=C2OC3(OC4=CC=CC=CC4O3)OC2C=C1
InChIInChI=1S/C15H12O4/c1-3-7-11-12(8-4-1)17-15(16-11)18-13-9-5-2-6-10-14(13)19-15/h1-11,13H
InChIKeyCYRJNOZTLFZQPE-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.45
Rot. Bonds

About 2,2'-spirobi[3aH-cyclohepta[d][1,3]dioxole]

2,2'-spirobi[3aH-cyclohepta[d][1,3]dioxole] (PubChem CID 58623512) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2,2'-spirobi[3aH-cyclohepta[d][1,3]dioxole].

Molecular Properties

Compound Name2,2'-spirobi[3aH-cyclohepta[d][1,3]dioxole]
PubChem CID58623512
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name2,2'-spirobi[3aH-cyclohepta[d][1,3]dioxole]
SMILESC1=CC=C2OC3(OC4=CC=CC=CC4O3)OC2C=C1
InChIInChI=1S/C15H12O4/c1-3-7-11-12(8-4-1)17-15(16-11)18-13-9-5-2-6-10-14(13)19-15/h1-11,13H
InChIKeyCYRJNOZTLFZQPE-UHFFFAOYSA-N
XLogP2.45
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2'-spirobi[3aH-cyclohepta[d][1,3]dioxole]?
The IUPAC name of 2,2'-spirobi[3aH-cyclohepta[d][1,3]dioxole] (CID 58623512) is 2,2'-spirobi[3aH-cyclohepta[d][1,3]dioxole].
What is the SMILES notation for 2,2'-spirobi[3aH-cyclohepta[d][1,3]dioxole]?
The canonical SMILES for 2,2'-spirobi[3aH-cyclohepta[d][1,3]dioxole] is C1=CC=C2OC3(OC4=CC=CC=CC4O3)OC2C=C1.
What is the InChIKey of 2,2'-spirobi[3aH-cyclohepta[d][1,3]dioxole]?
The InChIKey is CYRJNOZTLFZQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4/c1-3-7-11-12(8-4-1)17-15(16-11)18-13-9-5-2-6-10-14(13)19-15/h1-11,13H.
What are the key properties of 2,2'-spirobi[3aH-cyclohepta[d][1,3]dioxole]?
2,2'-spirobi[3aH-cyclohepta[d][1,3]dioxole] has a molecular weight of 256.26 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2'-spirobi[3aH-cyclohepta[d][1,3]dioxole] is sourced from PubChem (CID 58623512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).