2-[(4R,6S,7R,9R,10R,11E,13E,16R)-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

C20H32O7 — CID 177449586

About 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

2-[(4R,6S,7R,9R,10R,11E,13E,16R)-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 177449586) has the molecular formula C20H32O7 and a molecular weight of 384.47 g/mol. Its IUPAC name is 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• PubChem CID: 177449586
• Molecular Formula: C20H32O7
• Molecular Weight: 384.47 g/mol
• Exact Mass: 384.21
• IUPAC Name: 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• SMILES: COC1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O
• InChI: InChI=1S/C20H32O7/c1-13-11-15(9-10-21)19(25)20(26-3)17(23)12-18(24)27-14(2)7-5-4-6-8-16(13)22/h4-6,8,10,13-17,19-20,22-23,25H,7,9,11-12H2,1-3H3/b5-4+,8-6+/t13-,14-,15+,16+,17-,19+,20?/m1/s1
• InChIKey: BKBWORNUVUBMDZ-LVMJHHNUSA-N
• XLogP: 1.15
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.47
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The IUPAC name of 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 177449586) is 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

What is the SMILES notation for 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The canonical SMILES for 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is COC1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O.

What is the InChIKey of 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The InChIKey is BKBWORNUVUBMDZ-LVMJHHNUSA-N. The full InChI is InChI=1S/C20H32O7/c1-13-11-15(9-10-21)19(25)20(26-3)17(23)12-18(24)27-14(2)7-5-4-6-8-16(13)22/h4-6,8,10,13-17,19-20,22-23,25H,7,9,11-12H2,1-3H3/b5-4+,8-6+/t13-,14-,15+,16+,17-,19+,20?/m1/s1.

What are the key properties of 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

2-[(4R,6S,7R,9R,10R,11E,13E,16R)-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 384.47 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,6S,7R,9R,10R,11E,13E,16R)-4,6,10-trihydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 177449586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).