[3,4,5-triacetyloxy-6-(6,7-dichloro-3-ethyl-5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate

C26H26Cl2O14 — CID 3821263

IUPAC[3,4,5-triacetyloxy-6-(6,7-dichloro-3-ethyl-5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
SMILESCCC1=C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(=O)c2c(O)c(Cl)c(Cl)c(O)c2C1=O
InChIInChI=1S/C26H26Cl2O14/c1-6-12-18(33)14-15(20(35)17(28)16(27)19(14)34)21(36)22(12)42-26-25(40-11(5)32)24(39-10(4)31)23(38-9(3)30)13(41-26)7-37-8(2)29/h13,23-26,34-35H,6-7H2,1-5H3
InChIKeyCZUNPHDKOQTAAB-UHFFFAOYSA-N
MW633.39 g/mol
LogP2.55
Rot. Bonds8

About [3,4,5-triacetyloxy-6-(6,7-dichloro-3-ethyl-5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-(6,7-dichloro-3-ethyl-5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 3821263) has the molecular formula C26H26Cl2O14 and a molecular weight of 633.39 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(6,7-dichloro-3-ethyl-5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-(6,7-dichloro-3-ethyl-5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
PubChem CID3821263
Molecular FormulaC26H26Cl2O14
Molecular Weight633.39 g/mol
Exact Mass632.07
IUPAC Name[3,4,5-triacetyloxy-6-(6,7-dichloro-3-ethyl-5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
SMILESCCC1=C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(=O)c2c(O)c(Cl)c(Cl)c(O)c2C1=O
InChIInChI=1S/C26H26Cl2O14/c1-6-12-18(33)14-15(20(35)17(28)16(27)19(14)34)21(36)22(12)42-26-25(40-11(5)32)24(39-10(4)31)23(38-9(3)30)13(41-26)7-37-8(2)29/h13,23-26,34-35H,6-7H2,1-5H3
InChIKeyCZUNPHDKOQTAAB-UHFFFAOYSA-N
XLogP2.55
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6,7-dichloro-5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 163069182
[3,4,5-triacetyloxy-6-(5,8-dihydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 162998731
[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 71182412
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 14313006
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
CID 54493907
[3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14370111
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-(6,7-dichloro-3-ethyl-5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-(6,7-dichloro-3-ethyl-5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate (CID 3821263) is [3,4,5-triacetyloxy-6-(6,7-dichloro-3-ethyl-5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-(6,7-dichloro-3-ethyl-5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-(6,7-dichloro-3-ethyl-5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate is CCC1=C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(=O)c2c(O)c(Cl)c(Cl)c(O)c2C1=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-(6,7-dichloro-3-ethyl-5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate?
The InChIKey is CZUNPHDKOQTAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2O14/c1-6-12-18(33)14-15(20(35)17(28)16(27)19(14)34)21(36)22(12)42-26-25(40-11(5)32)24(39-10(4)31)23(38-9(3)30)13(41-26)7-37-8(2)29/h13,23-26,34-35H,6-7H2,1-5H3.
What are the key properties of [3,4,5-triacetyloxy-6-(6,7-dichloro-3-ethyl-5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-(6,7-dichloro-3-ethyl-5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 633.39 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-(6,7-dichloro-3-ethyl-5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 3821263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).