3',5'-dibenzhydryl-2'-methoxy-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione

C44H36O5 — CID 101181100

IUPAC3',5'-dibenzhydryl-2'-methoxy-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione
SMILESCOC1=C(C(c2ccccc2)c2ccccc2)C=C(C(c2ccccc2)c2ccccc2)C2(OC3(c4ccccc4)CCC(=O)C2O3)C1=O
InChIInChI=1S/C44H36O5/c1-47-40-35(38(30-17-7-2-8-18-30)31-19-9-3-10-20-31)29-36(39(32-21-11-4-12-22-32)33-23-13-5-14-24-33)44(41(40)46)42-37(45)27-28-43(48-42,49-44)34-25-15-6-16-26-34/h2-26,29,38-39,42H,27-28H2,1H3
InChIKeyUWKBHKHRNYMMGQ-UHFFFAOYSA-N
MW644.77 g/mol
LogP8.43
Rot. Bonds8

About 3',5'-dibenzhydryl-2'-methoxy-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione

3',5'-dibenzhydryl-2'-methoxy-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione (PubChem CID 101181100) has the molecular formula C44H36O5 and a molecular weight of 644.77 g/mol. Its IUPAC name is 3',5'-dibenzhydryl-2'-methoxy-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione.

Molecular Properties

Compound Name3',5'-dibenzhydryl-2'-methoxy-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione
PubChem CID101181100
Molecular FormulaC44H36O5
Molecular Weight644.77 g/mol
Exact Mass644.26
IUPAC Name3',5'-dibenzhydryl-2'-methoxy-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione
SMILESCOC1=C(C(c2ccccc2)c2ccccc2)C=C(C(c2ccccc2)c2ccccc2)C2(OC3(c4ccccc4)CCC(=O)C2O3)C1=O
InChIInChI=1S/C44H36O5/c1-47-40-35(38(30-17-7-2-8-18-30)31-19-9-3-10-20-31)29-36(39(32-21-11-4-12-22-32)33-23-13-5-14-24-33)44(41(40)46)42-37(45)27-28-43(48-42,49-44)34-25-15-6-16-26-34/h2-26,29,38-39,42H,27-28H2,1H3
InChIKeyUWKBHKHRNYMMGQ-UHFFFAOYSA-N
XLogP8.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3',5'-dibenzhydryl-2'-methoxy-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3',5'-dibenzhydryl-2'-methoxy-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione?
The IUPAC name of 3',5'-dibenzhydryl-2'-methoxy-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione (CID 101181100) is 3',5'-dibenzhydryl-2'-methoxy-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione.
What is the SMILES notation for 3',5'-dibenzhydryl-2'-methoxy-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione?
The canonical SMILES for 3',5'-dibenzhydryl-2'-methoxy-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione is COC1=C(C(c2ccccc2)c2ccccc2)C=C(C(c2ccccc2)c2ccccc2)C2(OC3(c4ccccc4)CCC(=O)C2O3)C1=O.
What is the InChIKey of 3',5'-dibenzhydryl-2'-methoxy-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione?
The InChIKey is UWKBHKHRNYMMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36O5/c1-47-40-35(38(30-17-7-2-8-18-30)31-19-9-3-10-20-31)29-36(39(32-21-11-4-12-22-32)33-23-13-5-14-24-33)44(41(40)46)42-37(45)27-28-43(48-42,49-44)34-25-15-6-16-26-34/h2-26,29,38-39,42H,27-28H2,1H3.
What are the key properties of 3',5'-dibenzhydryl-2'-methoxy-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione?
3',5'-dibenzhydryl-2'-methoxy-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione has a molecular weight of 644.77 g/mol, XLogP of 8.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',5'-dibenzhydryl-2'-methoxy-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione is sourced from PubChem (CID 101181100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).