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

C27H30O3 — CID 54691025

IUPAC10-benzyl-4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCCC(c1ccccc1)c1c(O)c2c(oc1=O)C(Cc1ccccc1)CCCCC2
InChIInChI=1S/C27H30O3/c1-2-22(20-14-8-4-9-15-20)24-25(28)23-17-11-5-10-16-21(26(23)30-27(24)29)18-19-12-6-3-7-13-19/h3-4,6-9,12-15,21-22,28H,2,5,10-11,16-18H2,1H3
InChIKeyPTKZZCDYYWJZHR-UHFFFAOYSA-N
MW402.53 g/mol
LogP6.33
Rot. Bonds5

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

10-benzyl-4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (PubChem CID 54691025) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 10-benzyl-4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.

Molecular Properties

Compound Name10-benzyl-4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
PubChem CID54691025
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name10-benzyl-4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCCC(c1ccccc1)c1c(O)c2c(oc1=O)C(Cc1ccccc1)CCCCC2
InChIInChI=1S/C27H30O3/c1-2-22(20-14-8-4-9-15-20)24-25(28)23-17-11-5-10-16-21(26(23)30-27(24)29)18-19-12-6-3-7-13-19/h3-4,6-9,12-15,21-22,28H,2,5,10-11,16-18H2,1H3
InChIKeyPTKZZCDYYWJZHR-UHFFFAOYSA-N
XLogP6.33
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-benzyl-4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The IUPAC name of 10-benzyl-4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (CID 54691025) is 10-benzyl-4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.
What is the SMILES notation for 10-benzyl-4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The canonical SMILES for 10-benzyl-4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is CCC(c1ccccc1)c1c(O)c2c(oc1=O)C(Cc1ccccc1)CCCCC2.
What is the InChIKey of 10-benzyl-4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The InChIKey is PTKZZCDYYWJZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O3/c1-2-22(20-14-8-4-9-15-20)24-25(28)23-17-11-5-10-16-21(26(23)30-27(24)29)18-19-12-6-3-7-13-19/h3-4,6-9,12-15,21-22,28H,2,5,10-11,16-18H2,1H3.
What are the key properties of 10-benzyl-4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
10-benzyl-4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one has a molecular weight of 402.53 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-4-hydroxy-3-(1-phenylpropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is sourced from PubChem (CID 54691025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).