[(2R,3S,4S,5R,6S)-6-[(3S)-1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

C34H38O11 — CID 162858459

About [(2R,3S,4S,5R,6S)-6-[(3S)-1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3S,4S,5R,6S)-6-[(3S)-1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162858459) has the molecular formula C34H38O11 and a molecular weight of 622.67 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(3S)-1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[(3S)-1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 162858459
• Molecular Formula: C34H38O11
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.24
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(3S)-1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: O=C(CCc1ccc(O)cc1)C[C@H](CCc1ccc(O)cc1)O[C@H]1O[C@H](COC(=O)C=Cc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C34H38O11/c35-24-10-1-21(2-11-24)7-16-27(38)19-28(17-8-22-3-12-25(36)13-4-22)44-34-33(42)32(41)31(40)29(45-34)20-43-30(39)18-9-23-5-14-26(37)15-6-23/h1-6,9-15,18,28-29,31-37,40-42H,7-8,16-17,19-20H2/t28-,29+,31+,32-,33+,34-/m0/s1
• InChIKey: MHWAHKIDOYBXCN-ZXQPRKNFSA-N
• XLogP: 2.78
• TPSA: 183.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	6
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 [(2R,3S,4S,5R,6S)-6-[(3S)-1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(3S)-1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 162858459) is [(2R,3S,4S,5R,6S)-6-[(3S)-1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(3S)-1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(3S)-1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is O=C(CCc1ccc(O)cc1)C[C@H](CCc1ccc(O)cc1)O[C@H]1O[C@H](COC(=O)C=Cc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(3S)-1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is MHWAHKIDOYBXCN-ZXQPRKNFSA-N. The full InChI is InChI=1S/C34H38O11/c35-24-10-1-21(2-11-24)7-16-27(38)19-28(17-8-22-3-12-25(36)13-4-22)44-34-33(42)32(41)31(40)29(45-34)20-43-30(39)18-9-23-5-14-26(37)15-6-23/h1-6,9-15,18,28-29,31-37,40-42H,7-8,16-17,19-20H2/t28-,29+,31+,32-,33+,34-/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[(3S)-1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

[(2R,3S,4S,5R,6S)-6-[(3S)-1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 622.67 g/mol, XLogP of 2.78, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[(3S)-1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162858459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).