(2R)-2-[[2,5-dihydroxy-4-[[(1S)-2-oxocycloheptyl]methyl]phenyl]methyl]cycloheptan-1-one

C22H30O4 — CID 92528936

IUPAC(2R)-2-[[2,5-dihydroxy-4-[[(1S)-2-oxocycloheptyl]methyl]phenyl]methyl]cycloheptan-1-one
SMILESO=C1CCCCC[C@@H]1Cc1cc(O)c(C[C@@H]2CCCCCC2=O)cc1O
InChIInChI=1S/C22H30O4/c23-19-9-5-1-3-7-15(19)11-17-13-22(26)18(14-21(17)25)12-16-8-4-2-6-10-20(16)24/h13-16,25-26H,1-12H2/t15-,16+
InChIKeySAIVAXSJCXPLEJ-IYBDPMFKSA-N
MW358.48 g/mol
LogP4.48
Rot. Bonds4

About (2R)-2-[[2,5-dihydroxy-4-[[(1S)-2-oxocycloheptyl]methyl]phenyl]methyl]cycloheptan-1-one

(2R)-2-[[2,5-dihydroxy-4-[[(1S)-2-oxocycloheptyl]methyl]phenyl]methyl]cycloheptan-1-one (PubChem CID 92528936) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (2R)-2-[[2,5-dihydroxy-4-[[(1S)-2-oxocycloheptyl]methyl]phenyl]methyl]cycloheptan-1-one.

Molecular Properties

Compound Name(2R)-2-[[2,5-dihydroxy-4-[[(1S)-2-oxocycloheptyl]methyl]phenyl]methyl]cycloheptan-1-one
PubChem CID92528936
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(2R)-2-[[2,5-dihydroxy-4-[[(1S)-2-oxocycloheptyl]methyl]phenyl]methyl]cycloheptan-1-one
SMILESO=C1CCCCC[C@@H]1Cc1cc(O)c(C[C@@H]2CCCCCC2=O)cc1O
InChIInChI=1S/C22H30O4/c23-19-9-5-1-3-7-15(19)11-17-13-22(26)18(14-21(17)25)12-16-8-4-2-6-10-20(16)24/h13-16,25-26H,1-12H2/t15-,16+
InChIKeySAIVAXSJCXPLEJ-IYBDPMFKSA-N
XLogP4.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2,5-dihydroxy-4-[[(1S)-2-oxocycloheptyl]methyl]phenyl]methyl]cycloheptan-1-one?
The IUPAC name of (2R)-2-[[2,5-dihydroxy-4-[[(1S)-2-oxocycloheptyl]methyl]phenyl]methyl]cycloheptan-1-one (CID 92528936) is (2R)-2-[[2,5-dihydroxy-4-[[(1S)-2-oxocycloheptyl]methyl]phenyl]methyl]cycloheptan-1-one.
What is the SMILES notation for (2R)-2-[[2,5-dihydroxy-4-[[(1S)-2-oxocycloheptyl]methyl]phenyl]methyl]cycloheptan-1-one?
The canonical SMILES for (2R)-2-[[2,5-dihydroxy-4-[[(1S)-2-oxocycloheptyl]methyl]phenyl]methyl]cycloheptan-1-one is O=C1CCCCC[C@@H]1Cc1cc(O)c(C[C@@H]2CCCCCC2=O)cc1O.
What is the InChIKey of (2R)-2-[[2,5-dihydroxy-4-[[(1S)-2-oxocycloheptyl]methyl]phenyl]methyl]cycloheptan-1-one?
The InChIKey is SAIVAXSJCXPLEJ-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H30O4/c23-19-9-5-1-3-7-15(19)11-17-13-22(26)18(14-21(17)25)12-16-8-4-2-6-10-20(16)24/h13-16,25-26H,1-12H2/t15-,16+.
What are the key properties of (2R)-2-[[2,5-dihydroxy-4-[[(1S)-2-oxocycloheptyl]methyl]phenyl]methyl]cycloheptan-1-one?
(2R)-2-[[2,5-dihydroxy-4-[[(1S)-2-oxocycloheptyl]methyl]phenyl]methyl]cycloheptan-1-one has a molecular weight of 358.48 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2,5-dihydroxy-4-[[(1S)-2-oxocycloheptyl]methyl]phenyl]methyl]cycloheptan-1-one is sourced from PubChem (CID 92528936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).