[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate

C25H27ClO12 — CID 124920453

IUPAC[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
SMILESCCc1cc(=O)oc2cc(O[C@@H]3O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c(Cl)cc12
InChIInChI=1S/C25H27ClO12/c1-6-15-7-21(31)36-18-9-19(17(26)8-16(15)18)37-25-24(35-14(5)30)23(34-13(4)29)22(33-12(3)28)20(38-25)10-32-11(2)27/h7-9,20,22-25H,6,10H2,1-5H3/t20-,22-,23+,24-,25+/m0/s1
InChIKeyHYVXPHGGLPRFAX-NHYJECHLSA-N
MW554.93 g/mol
LogP2.47
Rot. Bonds8

About [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate

[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 124920453) has the molecular formula C25H27ClO12 and a molecular weight of 554.93 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
PubChem CID124920453
Molecular FormulaC25H27ClO12
Molecular Weight554.93 g/mol
Exact Mass554.12
IUPAC Name[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
SMILESCCc1cc(=O)oc2cc(O[C@@H]3O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c(Cl)cc12
InChIInChI=1S/C25H27ClO12/c1-6-15-7-21(31)36-18-9-19(17(26)8-16(15)18)37-25-24(35-14(5)30)23(34-13(4)29)22(33-12(3)28)20(38-25)10-32-11(2)27/h7-9,20,22-25H,6,10H2,1-5H3/t20-,22-,23+,24-,25+/m0/s1
InChIKeyHYVXPHGGLPRFAX-NHYJECHLSA-N
XLogP2.47
TPSA153.87 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.93
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-chloro-6-oxobenzo[c]chromen-3-yl)oxyoxan-2-yl]methyl acetate
CID 95796333
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-amino-2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14559857
[3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 75306551
6-chloro-4-ethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 8015717
[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 71182412
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 102296793
acetic acid;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-acetyloxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl acetate
CID 90660706
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 169443967
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 71182446
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(2-bromoethyl)-2-chlorophenoxy]oxan-2-yl]methyl acetate
CID 56614374
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(7-hydroxy-2-oxochromen-3-yl)oxyoxan-2-yl]methyl acetate
CID 22884035
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methoxy-5-methyl-2-oxochromen-8-yl)oxyoxan-2-yl]methyl acetate
CID 163182111

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate (CID 124920453) is [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate is CCc1cc(=O)oc2cc(O[C@@H]3O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c(Cl)cc12.
What is the InChIKey of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?
The InChIKey is HYVXPHGGLPRFAX-NHYJECHLSA-N. The full InChI is InChI=1S/C25H27ClO12/c1-6-15-7-21(31)36-18-9-19(17(26)8-16(15)18)37-25-24(35-14(5)30)23(34-13(4)29)22(33-12(3)28)20(38-25)10-32-11(2)27/h7-9,20,22-25H,6,10H2,1-5H3/t20-,22-,23+,24-,25+/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate?
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 554.93 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 124920453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).