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

C22H28O3 — CID 54688005

IUPAC4-hydroxy-3-(1-phenylpentyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCCCCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C22H28O3/c1-2-3-13-17(16-11-7-6-8-12-16)20-21(23)18-14-9-4-5-10-15-19(18)25-22(20)24/h6-8,11-12,17,23H,2-5,9-10,13-15H2,1H3
InChIKeyCNSKLJKHQGIUGM-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.33
Rot. Bonds5

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

4-hydroxy-3-(1-phenylpentyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (PubChem CID 54688005) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 4-hydroxy-3-(1-phenylpentyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(1-phenylpentyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
PubChem CID54688005
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name4-hydroxy-3-(1-phenylpentyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCCCCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C22H28O3/c1-2-3-13-17(16-11-7-6-8-12-16)20-21(23)18-14-9-4-5-10-15-19(18)25-22(20)24/h6-8,11-12,17,23H,2-5,9-10,13-15H2,1H3
InChIKeyCNSKLJKHQGIUGM-UHFFFAOYSA-N
XLogP5.33
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(1-phenylpentyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The IUPAC name of 4-hydroxy-3-(1-phenylpentyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (CID 54688005) is 4-hydroxy-3-(1-phenylpentyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(1-phenylpentyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The canonical SMILES for 4-hydroxy-3-(1-phenylpentyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is CCCCC(c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2.
What is the InChIKey of 4-hydroxy-3-(1-phenylpentyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The InChIKey is CNSKLJKHQGIUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-2-3-13-17(16-11-7-6-8-12-16)20-21(23)18-14-9-4-5-10-15-19(18)25-22(20)24/h6-8,11-12,17,23H,2-5,9-10,13-15H2,1H3.
What are the key properties of 4-hydroxy-3-(1-phenylpentyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
4-hydroxy-3-(1-phenylpentyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one has a molecular weight of 340.46 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(1-phenylpentyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is sourced from PubChem (CID 54688005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).