[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate

C29H29ClFNO7S — CID 58242543

About [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate

[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate (PubChem CID 58242543) has the molecular formula C29H29ClFNO7S and a molecular weight of 590.07 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate
• PubChem CID: 58242543
• Molecular Formula: C29H29ClFNO7S
• Molecular Weight: 590.07 g/mol
• Exact Mass: 589.13
• IUPAC Name: [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(c2ccc(Cl)c(Cc3ccc(-c4ccc(F)cn4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C29H29ClFNO7S/c1-5-24-27(36-15(2)33)29(38-17(4)35)28(37-16(3)34)26(39-24)18-6-9-22(30)19(12-18)13-21-8-11-25(40-21)23-10-7-20(31)14-32-23/h6-12,14,24,26-29H,5,13H2,1-4H3/t24-,26?,27-,28+,29+/m1/s1
• InChIKey: CNGORQKVOJUAFV-VIFBZPRTSA-N
• XLogP: 5.84
• TPSA: 101.02 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.07
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate (CID 58242543) is [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate is CC[C@H]1OC(c2ccc(Cl)c(Cc3ccc(-c4ccc(F)cn4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate?

The InChIKey is CNGORQKVOJUAFV-VIFBZPRTSA-N. The full InChI is InChI=1S/C29H29ClFNO7S/c1-5-24-27(36-15(2)33)29(38-17(4)35)28(37-16(3)34)26(39-24)18-6-9-22(30)19(12-18)13-21-8-11-25(40-21)23-10-7-20(31)14-32-23/h6-12,14,24,26-29H,5,13H2,1-4H3/t24-,26?,27-,28+,29+/m1/s1.

What are the key properties of [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate?

[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate has a molecular weight of 590.07 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate is sourced from PubChem (CID 58242543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).