[(2S,3R,4R,5S)-5-acetyloxy-3-hydroxy-2-[(9R)-4,5,9-trihydroxy-2-methoxy-7-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate

C28H30O11 — CID 44558978

IUPAC[(2S,3R,4R,5S)-5-acetyloxy-3-hydroxy-2-[(9R)-4,5,9-trihydroxy-2-methoxy-7-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate
SMILESCOc1cc(O)c2c(c1)[C@@](O)([C@H]1OC[C@H](OC(C)=O)[C@H](OC(=O)C=C(C)C)[C@H]1O)c1cc(C)cc(O)c1C2=O
InChIInChI=1S/C28H30O11/c1-12(2)6-21(32)39-26-20(38-14(4)29)11-37-27(25(26)34)28(35)16-7-13(3)8-18(30)22(16)24(33)23-17(28)9-15(36-5)10-19(23)31/h6-10,20,25-27,30-31,34-35H,11H2,1-5H3/t20-,25+,26-,27-,28+/m0/s1
InChIKeyOLGFJNYTTKMULR-GWEDQHIASA-N
MW542.54 g/mol
LogP1.76
Rot. Bonds5

About [(2S,3R,4R,5S)-5-acetyloxy-3-hydroxy-2-[(9R)-4,5,9-trihydroxy-2-methoxy-7-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate

[(2S,3R,4R,5S)-5-acetyloxy-3-hydroxy-2-[(9R)-4,5,9-trihydroxy-2-methoxy-7-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate (PubChem CID 44558978) has the molecular formula C28H30O11 and a molecular weight of 542.54 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-5-acetyloxy-3-hydroxy-2-[(9R)-4,5,9-trihydroxy-2-methoxy-7-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-5-acetyloxy-3-hydroxy-2-[(9R)-4,5,9-trihydroxy-2-methoxy-7-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate
PubChem CID44558978
Molecular FormulaC28H30O11
Molecular Weight542.54 g/mol
Exact Mass542.18
IUPAC Name[(2S,3R,4R,5S)-5-acetyloxy-3-hydroxy-2-[(9R)-4,5,9-trihydroxy-2-methoxy-7-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate
SMILESCOc1cc(O)c2c(c1)[C@@](O)([C@H]1OC[C@H](OC(C)=O)[C@H](OC(=O)C=C(C)C)[C@H]1O)c1cc(C)cc(O)c1C2=O
InChIInChI=1S/C28H30O11/c1-12(2)6-21(32)39-26-20(38-14(4)29)11-37-27(25(26)34)28(35)16-7-13(3)8-18(30)22(16)24(33)23-17(28)9-15(36-5)10-19(23)31/h6-10,20,25-27,30-31,34-35H,11H2,1-5H3/t20-,25+,26-,27-,28+/m0/s1
InChIKeyOLGFJNYTTKMULR-GWEDQHIASA-N
XLogP1.76
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.54
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-5-acetyloxy-3-hydroxy-2-[(9R)-4,5,9-trihydroxy-2-methoxy-7-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate?
The IUPAC name of [(2S,3R,4R,5S)-5-acetyloxy-3-hydroxy-2-[(9R)-4,5,9-trihydroxy-2-methoxy-7-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate (CID 44558978) is [(2S,3R,4R,5S)-5-acetyloxy-3-hydroxy-2-[(9R)-4,5,9-trihydroxy-2-methoxy-7-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(2S,3R,4R,5S)-5-acetyloxy-3-hydroxy-2-[(9R)-4,5,9-trihydroxy-2-methoxy-7-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(2S,3R,4R,5S)-5-acetyloxy-3-hydroxy-2-[(9R)-4,5,9-trihydroxy-2-methoxy-7-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate is COc1cc(O)c2c(c1)[C@@](O)([C@H]1OC[C@H](OC(C)=O)[C@H](OC(=O)C=C(C)C)[C@H]1O)c1cc(C)cc(O)c1C2=O.
What is the InChIKey of [(2S,3R,4R,5S)-5-acetyloxy-3-hydroxy-2-[(9R)-4,5,9-trihydroxy-2-methoxy-7-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate?
The InChIKey is OLGFJNYTTKMULR-GWEDQHIASA-N. The full InChI is InChI=1S/C28H30O11/c1-12(2)6-21(32)39-26-20(38-14(4)29)11-37-27(25(26)34)28(35)16-7-13(3)8-18(30)22(16)24(33)23-17(28)9-15(36-5)10-19(23)31/h6-10,20,25-27,30-31,34-35H,11H2,1-5H3/t20-,25+,26-,27-,28+/m0/s1.
What are the key properties of [(2S,3R,4R,5S)-5-acetyloxy-3-hydroxy-2-[(9R)-4,5,9-trihydroxy-2-methoxy-7-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate?
[(2S,3R,4R,5S)-5-acetyloxy-3-hydroxy-2-[(9R)-4,5,9-trihydroxy-2-methoxy-7-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate has a molecular weight of 542.54 g/mol, XLogP of 1.76, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-5-acetyloxy-3-hydroxy-2-[(9R)-4,5,9-trihydroxy-2-methoxy-7-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 44558978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).