[(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate

C29H23FO6S — CID 175039861

IUPAC[(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate
SMILESCC(=O)O[C@@H]1S[C@@H](OC(=O)c2ccc3ccccc3c2C)[C@@H](OC(=O)c2ccc3ccccc3c2)[C@@H]1F
InChIInChI=1S/C29H23FO6S/c1-16-22-10-6-5-8-19(22)13-14-23(16)27(33)36-29-25(24(30)28(37-29)34-17(2)31)35-26(32)21-12-11-18-7-3-4-9-20(18)15-21/h3-15,24-25,28-29H,1-2H3/t24-,25-,28+,29+/m0/s1
InChIKeyZRHRDTHDDMDMNK-LYWOHPCHSA-N
MW518.56 g/mol
LogP5.98
Rot. Bonds5

About [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate

[(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate (PubChem CID 175039861) has the molecular formula C29H23FO6S and a molecular weight of 518.56 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate
PubChem CID175039861
Molecular FormulaC29H23FO6S
Molecular Weight518.56 g/mol
Exact Mass518.12
IUPAC Name[(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate
SMILESCC(=O)O[C@@H]1S[C@@H](OC(=O)c2ccc3ccccc3c2C)[C@@H](OC(=O)c2ccc3ccccc3c2)[C@@H]1F
InChIInChI=1S/C29H23FO6S/c1-16-22-10-6-5-8-19(22)13-14-23(16)27(33)36-29-25(24(30)28(37-29)34-17(2)31)35-26(32)21-12-11-18-7-3-4-9-20(18)15-21/h3-15,24-25,28-29H,1-2H3/t24-,25-,28+,29+/m0/s1
InChIKeyZRHRDTHDDMDMNK-LYWOHPCHSA-N
XLogP5.98
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate?
The IUPAC name of [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate (CID 175039861) is [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate?
The canonical SMILES for [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate is CC(=O)O[C@@H]1S[C@@H](OC(=O)c2ccc3ccccc3c2C)[C@@H](OC(=O)c2ccc3ccccc3c2)[C@@H]1F.
What is the InChIKey of [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate?
The InChIKey is ZRHRDTHDDMDMNK-LYWOHPCHSA-N. The full InChI is InChI=1S/C29H23FO6S/c1-16-22-10-6-5-8-19(22)13-14-23(16)27(33)36-29-25(24(30)28(37-29)34-17(2)31)35-26(32)21-12-11-18-7-3-4-9-20(18)15-21/h3-15,24-25,28-29H,1-2H3/t24-,25-,28+,29+/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate?
[(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate has a molecular weight of 518.56 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl] 1-methylnaphthalene-2-carboxylate is sourced from PubChem (CID 175039861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).