[(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C31H30O11 — CID 162817002

About [(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162817002) has the molecular formula C31H30O11 and a molecular weight of 578.57 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 162817002
• Molecular Formula: C31H30O11
• Molecular Weight: 578.57 g/mol
• Exact Mass: 578.18
• IUPAC Name: [(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: CC1(C2O[C@@H](COC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21
• InChI: InChI=1S/C31H30O11/c1-31(18-3-2-4-20(34)24(18)27(38)25-19(31)11-16(13-32)12-21(25)35)30-29(40)28(39)26(37)22(42-30)14-41-23(36)10-7-15-5-8-17(33)9-6-15/h2-12,22,26,28-30,32-35,37,39-40H,13-14H2,1H3/b10-7+/t22-,26-,28+,29-,30?,31?/m0/s1
• InChIKey: VZGSSLNWEFGKFM-XNYBVMJWSA-N
• XLogP: 1.25
• TPSA: 194.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 162817002) is [(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is CC1(C2O[C@@H](COC(=O)/C=C/c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21.

What is the InChIKey of [(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is VZGSSLNWEFGKFM-XNYBVMJWSA-N. The full InChI is InChI=1S/C31H30O11/c1-31(18-3-2-4-20(34)24(18)27(38)25-19(31)11-16(13-32)12-21(25)35)30-29(40)28(39)26(37)22(42-30)14-41-23(36)10-7-15-5-8-17(33)9-6-15/h2-12,22,26,28-30,32-35,37,39-40H,13-14H2,1H3/b10-7+/t22-,26-,28+,29-,30?,31?/m0/s1.

What are the key properties of [(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

[(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 578.57 g/mol, XLogP of 1.25, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S)-6-[4,5-dihydroxy-2-(hydroxymethyl)-9-methyl-10-oxoanthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162817002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).