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

C21H26O3 — CID 54688883

IUPAC4-hydroxy-3-(2-methyl-1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCC(C)C(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C21H26O3/c1-14(2)18(15-10-6-5-7-11-15)19-20(22)16-12-8-3-4-9-13-17(16)24-21(19)23/h5-7,10-11,14,18,22H,3-4,8-9,12-13H2,1-2H3
InChIKeySHPVIVQZNPRWJX-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.79
Rot. Bonds3

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

4-hydroxy-3-(2-methyl-1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (PubChem CID 54688883) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 4-hydroxy-3-(2-methyl-1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(2-methyl-1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
PubChem CID54688883
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name4-hydroxy-3-(2-methyl-1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCC(C)C(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C21H26O3/c1-14(2)18(15-10-6-5-7-11-15)19-20(22)16-12-8-3-4-9-13-17(16)24-21(19)23/h5-7,10-11,14,18,22H,3-4,8-9,12-13H2,1-2H3
InChIKeySHPVIVQZNPRWJX-UHFFFAOYSA-N
XLogP4.79
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-methyl-1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The IUPAC name of 4-hydroxy-3-(2-methyl-1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (CID 54688883) is 4-hydroxy-3-(2-methyl-1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(2-methyl-1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The canonical SMILES for 4-hydroxy-3-(2-methyl-1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is CC(C)C(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2.
What is the InChIKey of 4-hydroxy-3-(2-methyl-1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The InChIKey is SHPVIVQZNPRWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-14(2)18(15-10-6-5-7-11-15)19-20(22)16-12-8-3-4-9-13-17(16)24-21(19)23/h5-7,10-11,14,18,22H,3-4,8-9,12-13H2,1-2H3.
What are the key properties of 4-hydroxy-3-(2-methyl-1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
4-hydroxy-3-(2-methyl-1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one has a molecular weight of 326.44 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-methyl-1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is sourced from PubChem (CID 54688883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).