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

C22H28O3 — CID 54688006

IUPAC4-hydroxy-3-(3-methyl-1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCC(C)CC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C22H28O3/c1-15(2)14-18(16-10-6-5-7-11-16)20-21(23)17-12-8-3-4-9-13-19(17)25-22(20)24/h5-7,10-11,15,18,23H,3-4,8-9,12-14H2,1-2H3
InChIKeyVLJOZQWJEGNYAL-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.18
Rot. Bonds4

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

4-hydroxy-3-(3-methyl-1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (PubChem CID 54688006) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methyl-1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-methyl-1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
PubChem CID54688006
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name4-hydroxy-3-(3-methyl-1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCC(C)CC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C22H28O3/c1-15(2)14-18(16-10-6-5-7-11-16)20-21(23)17-12-8-3-4-9-13-19(17)25-22(20)24/h5-7,10-11,15,18,23H,3-4,8-9,12-14H2,1-2H3
InChIKeyVLJOZQWJEGNYAL-UHFFFAOYSA-N
XLogP5.18
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-methyl-1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The IUPAC name of 4-hydroxy-3-(3-methyl-1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (CID 54688006) is 4-hydroxy-3-(3-methyl-1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(3-methyl-1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The canonical SMILES for 4-hydroxy-3-(3-methyl-1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is CC(C)CC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2.
What is the InChIKey of 4-hydroxy-3-(3-methyl-1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The InChIKey is VLJOZQWJEGNYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-15(2)14-18(16-10-6-5-7-11-16)20-21(23)17-12-8-3-4-9-13-19(17)25-22(20)24/h5-7,10-11,15,18,23H,3-4,8-9,12-14H2,1-2H3.
What are the key properties of 4-hydroxy-3-(3-methyl-1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
4-hydroxy-3-(3-methyl-1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one has a molecular weight of 340.46 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methyl-1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is sourced from PubChem (CID 54688006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).