[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-ethyl-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-3-yl] acetate

C30H32FNO7S — CID 58242593

IUPAC[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-ethyl-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)nc4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H32FNO7S/c1-6-24-28(36-17(3)33)30(38-19(5)35)29(37-18(4)34)27(39-24)20-8-7-16(2)22(13-20)14-23-10-11-25(40-23)21-9-12-26(31)32-15-21/h7-13,15,24,27-30H,6,14H2,1-5H3/t24-,27+,28-,29+,30+/m1/s1
InChIKeyDYVGUNPUZFNKPO-AZTRSOTFSA-N
MW569.65 g/mol
LogP5.49
Rot. Bonds8

About [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-ethyl-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-3-yl] acetate

[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-ethyl-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-3-yl] acetate (PubChem CID 58242593) has the molecular formula C30H32FNO7S and a molecular weight of 569.65 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-ethyl-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-ethyl-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-3-yl] acetate
PubChem CID58242593
Molecular FormulaC30H32FNO7S
Molecular Weight569.65 g/mol
Exact Mass569.19
IUPAC Name[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-ethyl-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)nc4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H32FNO7S/c1-6-24-28(36-17(3)33)30(38-19(5)35)29(37-18(4)34)27(39-24)20-8-7-16(2)22(13-20)14-23-10-11-25(40-23)21-9-12-26(31)32-15-21/h7-13,15,24,27-30H,6,14H2,1-5H3/t24-,27+,28-,29+,30+/m1/s1
InChIKeyDYVGUNPUZFNKPO-AZTRSOTFSA-N
XLogP5.49
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-ethyl-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-ethyl-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-ethyl-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-3-yl] acetate (CID 58242593) is [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-ethyl-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-ethyl-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-ethyl-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-3-yl] acetate is CC[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(-c4ccc(F)nc4)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,6S)-4,5-diacetyloxy-2-ethyl-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-3-yl] acetate?
The InChIKey is DYVGUNPUZFNKPO-AZTRSOTFSA-N. The full InChI is InChI=1S/C30H32FNO7S/c1-6-24-28(36-17(3)33)30(38-19(5)35)29(37-18(4)34)27(39-24)20-8-7-16(2)22(13-20)14-23-10-11-25(40-23)21-9-12-26(31)32-15-21/h7-13,15,24,27-30H,6,14H2,1-5H3/t24-,27+,28-,29+,30+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-ethyl-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-3-yl] acetate?
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-ethyl-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-3-yl] acetate has a molecular weight of 569.65 g/mol, XLogP of 5.49, 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,6S)-4,5-diacetyloxy-2-ethyl-6-[3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-3-yl] acetate is sourced from PubChem (CID 58242593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).