2-[6'-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetic acid

C30H25Cl2NO12 — CID 172641244

IUPAC2-[6'-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetic acid
SMILESCC(=O)NC1[C@H](Oc2cc3c(cc2Cl)C2(OC(=O)c4ccccc42)c2cc(Cl)c(OCC(=O)O)cc2O3)OC(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H25Cl2NO12/c1-12(35)33-25-27(39)26(38)23(10-34)44-29(25)43-22-9-20-16(7-18(22)32)30(14-5-3-2-4-13(14)28(40)45-30)15-6-17(31)21(8-19(15)42-20)41-11-24(36)37/h2-9,23,25-27,29,34,38-39H,10-11H2,1H3,(H,33,35)(H,36,37)/t23?,25?,26-,27+,29-,30?/m1/s1
InChIKeyJWUKZGNCJZUOTH-CHLLHSEZSA-N
MW662.43 g/mol
LogP2.35
Rot. Bonds7

About 2-[6'-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetic acid

2-[6'-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetic acid (PubChem CID 172641244) has the molecular formula C30H25Cl2NO12 and a molecular weight of 662.43 g/mol. Its IUPAC name is 2-[6'-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[6'-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetic acid
PubChem CID172641244
Molecular FormulaC30H25Cl2NO12
Molecular Weight662.43 g/mol
Exact Mass661.08
IUPAC Name2-[6'-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetic acid
SMILESCC(=O)NC1[C@H](Oc2cc3c(cc2Cl)C2(OC(=O)c4ccccc42)c2cc(Cl)c(OCC(=O)O)cc2O3)OC(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H25Cl2NO12/c1-12(35)33-25-27(39)26(38)23(10-34)44-29(25)43-22-9-20-16(7-18(22)32)30(14-5-3-2-4-13(14)28(40)45-30)15-6-17(31)21(8-19(15)42-20)41-11-24(36)37/h2-9,23,25-27,29,34,38-39H,10-11H2,1H3,(H,33,35)(H,36,37)/t23?,25?,26-,27+,29-,30?/m1/s1
InChIKeyJWUKZGNCJZUOTH-CHLLHSEZSA-N
XLogP2.35
TPSA190.31 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.43
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-[6'-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetic acid with MolForge

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Related Compounds

3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 56846066
N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 71717834
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 6988277
methyl 2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 124746872
methyl 2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 11888746
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxynaphthalen-2-yl)oxyoxan-3-yl]acetamide
CID 118070349
2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129360153
2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129361554
N-[(2R,3R,4S,5S,6S)-2-(4-chlorophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11907266
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylphenoxy)oxan-3-yl]acetamide
CID 3126954
N-[(2S,3S,4S,5S,6R)-2-(2-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124771237
N-[(2S,3R,4R,5S,6R)-2-(2-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 67908567

Frequently Asked Questions

What is the IUPAC name of 2-[6'-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetic acid?
The IUPAC name of 2-[6'-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetic acid (CID 172641244) is 2-[6'-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetic acid.
What is the SMILES notation for 2-[6'-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetic acid?
The canonical SMILES for 2-[6'-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetic acid is CC(=O)NC1[C@H](Oc2cc3c(cc2Cl)C2(OC(=O)c4ccccc42)c2cc(Cl)c(OCC(=O)O)cc2O3)OC(CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[6'-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetic acid?
The InChIKey is JWUKZGNCJZUOTH-CHLLHSEZSA-N. The full InChI is InChI=1S/C30H25Cl2NO12/c1-12(35)33-25-27(39)26(38)23(10-34)44-29(25)43-22-9-20-16(7-18(22)32)30(14-5-3-2-4-13(14)28(40)45-30)15-6-17(31)21(8-19(15)42-20)41-11-24(36)37/h2-9,23,25-27,29,34,38-39H,10-11H2,1H3,(H,33,35)(H,36,37)/t23?,25?,26-,27+,29-,30?/m1/s1.
What are the key properties of 2-[6'-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetic acid?
2-[6'-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetic acid has a molecular weight of 662.43 g/mol, XLogP of 2.35, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6'-[(2S,4S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyacetic acid is sourced from PubChem (CID 172641244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).