[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-fluoro-4-hydroxyiminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate

C31H31ClFNO10S — CID 86601076

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-fluoro-4-hydroxyiminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C4=CC(F)C(=NO)C=C4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H31ClFNO10S/c1-15(35)40-14-26-29(41-16(2)36)31(43-18(4)38)30(42-17(3)37)28(44-26)20-5-8-23(32)21(11-20)12-22-7-10-27(45-22)19-6-9-25(34-39)24(33)13-19/h5-11,13,24,26,28-31,39H,12,14H2,1-4H3/t24?,26-,28+,29-,30+,31+/m1/s1
InChIKeyASOHLUXTNDYHPJ-PKWFPIAQSA-N
MW664.10 g/mol
LogP4.91
Rot. Bonds9

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-fluoro-4-hydroxyiminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-fluoro-4-hydroxyiminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 86601076) has the molecular formula C31H31ClFNO10S and a molecular weight of 664.10 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-fluoro-4-hydroxyiminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-fluoro-4-hydroxyiminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate
PubChem CID86601076
Molecular FormulaC31H31ClFNO10S
Molecular Weight664.10 g/mol
Exact Mass663.13
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-fluoro-4-hydroxyiminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C4=CC(F)C(=NO)C=C4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H31ClFNO10S/c1-15(35)40-14-26-29(41-16(2)36)31(43-18(4)38)30(42-17(3)37)28(44-26)20-5-8-23(32)21(11-20)12-22-7-10-27(45-22)19-6-9-25(34-39)24(33)13-19/h5-11,13,24,26,28-31,39H,12,14H2,1-4H3/t24?,26-,28+,29-,30+,31+/m1/s1
InChIKeyASOHLUXTNDYHPJ-PKWFPIAQSA-N
XLogP4.91
TPSA147.02 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.10
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-fluoro-4-hydroxyiminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-formylphenyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 86601073
[(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 89287788
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 131968328
[(3R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 70971388
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-cyanophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 145075029
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 58017733
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[(4-acetylphenyl)methyl]-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 59557758
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[3-[(4-acetyloxyphenyl)methyl]-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 58789970
[(2R,3R,5S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143526182
[(2R,3R,4S,5S)-4,5-diacetyloxy-6-[3-[(5-bromothiophen-2-yl)methyl]-4-chlorophenyl]-2-ethyloxan-3-yl] acetate
CID 58242599
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 10415783
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(6-chloro-5-methylpyridazin-3-yl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 87411863

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-fluoro-4-hydroxyiminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-fluoro-4-hydroxyiminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate (CID 86601076) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-fluoro-4-hydroxyiminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-fluoro-4-hydroxyiminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-fluoro-4-hydroxyiminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C4=CC(F)C(=NO)C=C4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-fluoro-4-hydroxyiminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate?
The InChIKey is ASOHLUXTNDYHPJ-PKWFPIAQSA-N. The full InChI is InChI=1S/C31H31ClFNO10S/c1-15(35)40-14-26-29(41-16(2)36)31(43-18(4)38)30(42-17(3)37)28(44-26)20-5-8-23(32)21(11-20)12-22-7-10-27(45-22)19-6-9-25(34-39)24(33)13-19/h5-11,13,24,26,28-31,39H,12,14H2,1-4H3/t24?,26-,28+,29-,30+,31+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-fluoro-4-hydroxyiminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-fluoro-4-hydroxyiminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 664.10 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-fluoro-4-hydroxyiminocyclohexa-1,5-dien-1-yl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 86601076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).