4-hydroxy-3-(1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

C21H26O3 — CID 54688882

IUPAC4-hydroxy-3-(1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCCCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C21H26O3/c1-2-10-16(15-11-6-5-7-12-15)19-20(22)17-13-8-3-4-9-14-18(17)24-21(19)23/h5-7,11-12,16,22H,2-4,8-10,13-14H2,1H3
InChIKeyFTLZWVIFFLWQIJ-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.94
Rot. Bonds4

About 4-hydroxy-3-(1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

4-hydroxy-3-(1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (PubChem CID 54688882) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 4-hydroxy-3-(1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
PubChem CID54688882
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name4-hydroxy-3-(1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCCCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C21H26O3/c1-2-10-16(15-11-6-5-7-12-15)19-20(22)17-13-8-3-4-9-14-18(17)24-21(19)23/h5-7,11-12,16,22H,2-4,8-10,13-14H2,1H3
InChIKeyFTLZWVIFFLWQIJ-UHFFFAOYSA-N
XLogP4.94
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]pyridine-2-sulfonamide
CID 54691022
N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-3-phenylpropane-1-sulfonamide
CID 67713168
N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylthiophene-2-sulfonamide
CID 67713088
3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-2-phenylbenzenesulfonamide
CID 67713468
3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylbenzenesulfonamide
CID 67713467
3-benzhydryl-4-hydroxy-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-2,5-dione
CID 70199825
N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide
CID 70063442
3-benzyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one
CID 54731262
3-[1-(4-ethylphenyl)butyl]-4-hydroxychromen-2-one
CID 54724918
N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 67714139
3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
CID 54691165
N-[3-[1-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)butyl]phenyl]-1,3-thiazole-4-sulfonamide
CID 70201127

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The IUPAC name of 4-hydroxy-3-(1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (CID 54688882) is 4-hydroxy-3-(1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The canonical SMILES for 4-hydroxy-3-(1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is CCCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2.
What is the InChIKey of 4-hydroxy-3-(1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The InChIKey is FTLZWVIFFLWQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-2-10-16(15-11-6-5-7-12-15)19-20(22)17-13-8-3-4-9-14-18(17)24-21(19)23/h5-7,11-12,16,22H,2-4,8-10,13-14H2,1H3.
What are the key properties of 4-hydroxy-3-(1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
4-hydroxy-3-(1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one has a molecular weight of 326.44 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is sourced from PubChem (CID 54688882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).