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

C29H29ClFNO7S — CID 66606227

IUPAC[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc(F)cn4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=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
InChIKeyCNGORQKVOJUAFV-GLOKNNJPSA-N
MW590.07 g/mol
LogP5.84
Rot. Bonds8

About [(2R,3R,4S,5S,6S)-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,6S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate (PubChem CID 66606227) has the molecular formula C29H29ClFNO7S and a molecular weight of 590.07 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-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,6S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate
PubChem CID66606227
Molecular FormulaC29H29ClFNO7S
Molecular Weight590.07 g/mol
Exact Mass589.13
IUPAC Name[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc(F)cn4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=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
InChIKeyCNGORQKVOJUAFV-GLOKNNJPSA-N
XLogP5.84
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.07
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-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-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,6S)-4,5-diacetyloxy-6-[4-chloro-3-[[5-(5-fluoro-2-pyridinyl)thiophen-2-yl]methyl]phenyl]-2-ethyloxan-3-yl] acetate (CID 66606227) is [(2R,3R,4S,5S,6S)-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,6S)-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,6S)-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]1O[C@@H](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,6S)-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-GLOKNNJPSA-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,6S)-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,6S)-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,6S)-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 66606227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).