3-benzhydryl-4-hydroxy-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-2,5-dione

C24H22O4 — CID 70199825

IUPAC3-benzhydryl-4-hydroxy-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-2,5-dione
SMILESO=C1CCCCCc2oc(=O)c(C(c3ccccc3)c3ccccc3)c(O)c21
InChIInChI=1S/C24H22O4/c25-18-14-8-3-9-15-19-21(18)23(26)22(24(27)28-19)20(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-2,4-7,10-13,20,26H,3,8-9,14-15H2
InChIKeySERZZRQYTIUPKS-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.82
Rot. Bonds3

About 3-benzhydryl-4-hydroxy-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-2,5-dione

3-benzhydryl-4-hydroxy-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-2,5-dione (PubChem CID 70199825) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-benzhydryl-4-hydroxy-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-2,5-dione.

Molecular Properties

Compound Name3-benzhydryl-4-hydroxy-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-2,5-dione
PubChem CID70199825
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name3-benzhydryl-4-hydroxy-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-2,5-dione
SMILESO=C1CCCCCc2oc(=O)c(C(c3ccccc3)c3ccccc3)c(O)c21
InChIInChI=1S/C24H22O4/c25-18-14-8-3-9-15-19-21(18)23(26)22(24(27)28-19)20(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-2,4-7,10-13,20,26H,3,8-9,14-15H2
InChIKeySERZZRQYTIUPKS-UHFFFAOYSA-N
XLogP4.82
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-4-hydroxy-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-2,5-dione?
The IUPAC name of 3-benzhydryl-4-hydroxy-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-2,5-dione (CID 70199825) is 3-benzhydryl-4-hydroxy-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-2,5-dione.
What is the SMILES notation for 3-benzhydryl-4-hydroxy-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-2,5-dione?
The canonical SMILES for 3-benzhydryl-4-hydroxy-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-2,5-dione is O=C1CCCCCc2oc(=O)c(C(c3ccccc3)c3ccccc3)c(O)c21.
What is the InChIKey of 3-benzhydryl-4-hydroxy-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-2,5-dione?
The InChIKey is SERZZRQYTIUPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O4/c25-18-14-8-3-9-15-19-21(18)23(26)22(24(27)28-19)20(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-2,4-7,10-13,20,26H,3,8-9,14-15H2.
What are the key properties of 3-benzhydryl-4-hydroxy-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-2,5-dione?
3-benzhydryl-4-hydroxy-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-2,5-dione has a molecular weight of 374.44 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-4-hydroxy-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-2,5-dione is sourced from PubChem (CID 70199825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).