[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-hydroxy-2-phenylacetate

C25H24O6 — CID 129183801

About [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-hydroxy-2-phenylacetate

[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-hydroxy-2-phenylacetate (PubChem CID 129183801) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-hydroxy-2-phenylacetate
• PubChem CID: 129183801
• Molecular Formula: C25H24O6
• Molecular Weight: 420.46 g/mol
• Exact Mass: 420.16
• IUPAC Name: [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-hydroxy-2-phenylacetate
• SMILES: O=C(OC1=CC[C@@]2(O)[C@@H]3CCC[C@@]24c2c(ccc(O)c2O[C@@H]14)C3)[C@H](O)c1ccccc1
• InChI: InChI=1S/C25H24O6/c26-17-9-8-15-13-16-7-4-11-24-19(15)21(17)31-22(24)18(10-12-25(16,24)29)30-23(28)20(27)14-5-2-1-3-6-14/h1-3,5-6,8-10,16,20,22,26-27,29H,4,7,11-13H2/t16-,20-,22+,24+,25-/m1/s1
• InChIKey: ZKZDVXZXBZYFBW-RIJWOLSXSA-N
• XLogP: 3.04
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.46
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-hydroxy-2-phenylacetate?

The IUPAC name of [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-hydroxy-2-phenylacetate (CID 129183801) is [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-hydroxy-2-phenylacetate.

What is the SMILES notation for [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-hydroxy-2-phenylacetate?

The canonical SMILES for [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-hydroxy-2-phenylacetate is O=C(OC1=CC[C@@]2(O)[C@@H]3CCC[C@@]24c2c(ccc(O)c2O[C@@H]14)C3)[C@H](O)c1ccccc1.

What is the InChIKey of [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-hydroxy-2-phenylacetate?

The InChIKey is ZKZDVXZXBZYFBW-RIJWOLSXSA-N. The full InChI is InChI=1S/C25H24O6/c26-17-9-8-15-13-16-7-4-11-24-19(15)21(17)31-22(24)18(10-12-25(16,24)29)30-23(28)20(27)14-5-2-1-3-6-14/h1-3,5-6,8-10,16,20,22,26-27,29H,4,7,11-13H2/t16-,20-,22+,24+,25-/m1/s1.

What are the key properties of [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-hydroxy-2-phenylacetate?

[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-hydroxy-2-phenylacetate has a molecular weight of 420.46 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 129183801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).