(3S,8S,9R,10S)-8-[(4-fluorophenyl)methyl]-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-9-phenoxy-1,5-dioxecan-2-one

C30H32FNO7 — CID 148944847

About (3S,8S,9R,10S)-8-[(4-fluorophenyl)methyl]-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-9-phenoxy-1,5-dioxecan-2-one

(3S,8S,9R,10S)-8-[(4-fluorophenyl)methyl]-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-9-phenoxy-1,5-dioxecan-2-one (PubChem CID 148944847) has the molecular formula C30H32FNO7 and a molecular weight of 537.58 g/mol. Its IUPAC name is (3S,8S,9R,10S)-8-[(4-fluorophenyl)methyl]-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-9-phenoxy-1,5-dioxecan-2-one.

Molecular Properties

• Compound Name: (3S,8S,9R,10S)-8-[(4-fluorophenyl)methyl]-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-9-phenoxy-1,5-dioxecan-2-one
• PubChem CID: 148944847
• Molecular Formula: C30H32FNO7
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.22
• IUPAC Name: (3S,8S,9R,10S)-8-[(4-fluorophenyl)methyl]-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-9-phenoxy-1,5-dioxecan-2-one
• SMILES: COc1ccnc(C(=O)C[C@H]2COCC[C@H](Cc3ccc(F)cc3)[C@@H](Oc3ccccc3)[C@H](C)OC2=O)c1O
• InChI: InChI=1S/C30H32FNO7/c1-19-29(39-24-6-4-3-5-7-24)21(16-20-8-10-23(31)11-9-20)13-15-37-18-22(30(35)38-19)17-25(33)27-28(34)26(36-2)12-14-32-27/h3-12,14,19,21-22,29,34H,13,15-18H2,1-2H3/t19-,21+,22-,29-/m0/s1
• InChIKey: POSQBOLEMMWMJQ-DQMXKZNWSA-N
• XLogP: 4.78
• TPSA: 104.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9R,10S)-8-[(4-fluorophenyl)methyl]-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-9-phenoxy-1,5-dioxecan-2-one?

The IUPAC name of (3S,8S,9R,10S)-8-[(4-fluorophenyl)methyl]-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-9-phenoxy-1,5-dioxecan-2-one (CID 148944847) is (3S,8S,9R,10S)-8-[(4-fluorophenyl)methyl]-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-9-phenoxy-1,5-dioxecan-2-one.

What is the SMILES notation for (3S,8S,9R,10S)-8-[(4-fluorophenyl)methyl]-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-9-phenoxy-1,5-dioxecan-2-one?

The canonical SMILES for (3S,8S,9R,10S)-8-[(4-fluorophenyl)methyl]-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-9-phenoxy-1,5-dioxecan-2-one is COc1ccnc(C(=O)C[C@H]2COCC[C@H](Cc3ccc(F)cc3)[C@@H](Oc3ccccc3)[C@H](C)OC2=O)c1O.

What is the InChIKey of (3S,8S,9R,10S)-8-[(4-fluorophenyl)methyl]-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-9-phenoxy-1,5-dioxecan-2-one?

The InChIKey is POSQBOLEMMWMJQ-DQMXKZNWSA-N. The full InChI is InChI=1S/C30H32FNO7/c1-19-29(39-24-6-4-3-5-7-24)21(16-20-8-10-23(31)11-9-20)13-15-37-18-22(30(35)38-19)17-25(33)27-28(34)26(36-2)12-14-32-27/h3-12,14,19,21-22,29,34H,13,15-18H2,1-2H3/t19-,21+,22-,29-/m0/s1.

What are the key properties of (3S,8S,9R,10S)-8-[(4-fluorophenyl)methyl]-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-9-phenoxy-1,5-dioxecan-2-one?

(3S,8S,9R,10S)-8-[(4-fluorophenyl)methyl]-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-9-phenoxy-1,5-dioxecan-2-one has a molecular weight of 537.58 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9R,10S)-8-[(4-fluorophenyl)methyl]-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-9-phenoxy-1,5-dioxecan-2-one is sourced from PubChem (CID 148944847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).