[(2S,3S,4S,5R)-5-acetyloxy-2-[(9S)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-3-hydroxyoxan-4-yl] 3-methylbut-2-enoate

C28H30O10 — CID 162968164

About [(2S,3S,4S,5R)-5-acetyloxy-2-[(9S)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-3-hydroxyoxan-4-yl] 3-methylbut-2-enoate

[(2S,3S,4S,5R)-5-acetyloxy-2-[(9S)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-3-hydroxyoxan-4-yl] 3-methylbut-2-enoate (PubChem CID 162968164) has the molecular formula C28H30O10 and a molecular weight of 526.54 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-5-acetyloxy-2-[(9S)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-3-hydroxyoxan-4-yl] 3-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R)-5-acetyloxy-2-[(9S)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-3-hydroxyoxan-4-yl] 3-methylbut-2-enoate
• PubChem CID: 162968164
• Molecular Formula: C28H30O10
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.18
• IUPAC Name: [(2S,3S,4S,5R)-5-acetyloxy-2-[(9S)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-3-hydroxyoxan-4-yl] 3-methylbut-2-enoate
• SMILES: COc1cc(O)c2c(c1)[C@@H]([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
• InChI: InChI=1S/C28H30O10/c1-12(2)6-21(32)38-27-20(37-14(4)29)11-36-28(26(27)34)22-16-7-13(3)8-18(30)23(16)25(33)24-17(22)9-15(35-5)10-19(24)31/h6-10,20,22,26-28,30-31,34H,11H2,1-5H3/t20-,22+,26-,27-,28+/m1/s1
• InChIKey: LARBGQKKKKPZPS-LDQHBWICSA-N
• XLogP: 2.66
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-5-acetyloxy-2-[(9S)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-3-hydroxyoxan-4-yl] 3-methylbut-2-enoate?

The IUPAC name of [(2S,3S,4S,5R)-5-acetyloxy-2-[(9S)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-3-hydroxyoxan-4-yl] 3-methylbut-2-enoate (CID 162968164) is [(2S,3S,4S,5R)-5-acetyloxy-2-[(9S)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-3-hydroxyoxan-4-yl] 3-methylbut-2-enoate.

What is the SMILES notation for [(2S,3S,4S,5R)-5-acetyloxy-2-[(9S)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-3-hydroxyoxan-4-yl] 3-methylbut-2-enoate?

The canonical SMILES for [(2S,3S,4S,5R)-5-acetyloxy-2-[(9S)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-3-hydroxyoxan-4-yl] 3-methylbut-2-enoate is COc1cc(O)c2c(c1)[C@@H]([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,3S,4S,5R)-5-acetyloxy-2-[(9S)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-3-hydroxyoxan-4-yl] 3-methylbut-2-enoate?

The InChIKey is LARBGQKKKKPZPS-LDQHBWICSA-N. The full InChI is InChI=1S/C28H30O10/c1-12(2)6-21(32)38-27-20(37-14(4)29)11-36-28(26(27)34)22-16-7-13(3)8-18(30)23(16)25(33)24-17(22)9-15(35-5)10-19(24)31/h6-10,20,22,26-28,30-31,34H,11H2,1-5H3/t20-,22+,26-,27-,28+/m1/s1.

What are the key properties of [(2S,3S,4S,5R)-5-acetyloxy-2-[(9S)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-3-hydroxyoxan-4-yl] 3-methylbut-2-enoate?

[(2S,3S,4S,5R)-5-acetyloxy-2-[(9S)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-3-hydroxyoxan-4-yl] 3-methylbut-2-enoate has a molecular weight of 526.54 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R)-5-acetyloxy-2-[(9S)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-3-hydroxyoxan-4-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 162968164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).