methyl (2R)-3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate

C29H48O4 — CID 12000074

About methyl (2R)-3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate

methyl (2R)-3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate (PubChem CID 12000074) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is methyl (2R)-3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate
• PubChem CID: 12000074
• Molecular Formula: C29H48O4
• Molecular Weight: 460.70 g/mol
• Exact Mass: 460.36
• IUPAC Name: methyl (2R)-3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate
• SMILES: C=C(C/C=C(\C)CCC=C(C)C)CCC(C)(C)/C=C/CC/C(C)=C\CO[C@H](CO)C(=O)OC
• InChI: InChI=1S/C29H48O4/c1-23(2)12-11-14-24(3)15-16-26(5)17-20-29(6,7)19-10-9-13-25(4)18-21-33-27(22-30)28(31)32-8/h10,12,15,18-19,27,30H,5,9,11,13-14,16-17,20-22H2,1-4,6-8H3/b19-10+,24-15+,25-18-/t27-/m1/s1
• InChIKey: VATSHTCOYRKIQM-VYVBBKAGSA-N
• XLogP: 7.26
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.70
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate?

The IUPAC name of methyl (2R)-3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate (CID 12000074) is methyl (2R)-3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate.

What is the SMILES notation for methyl (2R)-3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate?

The canonical SMILES for methyl (2R)-3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate is C=C(C/C=C(\C)CCC=C(C)C)CCC(C)(C)/C=C/CC/C(C)=C\CO[C@H](CO)C(=O)OC.

What is the InChIKey of methyl (2R)-3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate?

The InChIKey is VATSHTCOYRKIQM-VYVBBKAGSA-N. The full InChI is InChI=1S/C29H48O4/c1-23(2)12-11-14-24(3)15-16-26(5)17-20-29(6,7)19-10-9-13-25(4)18-21-33-27(22-30)28(31)32-8/h10,12,15,18-19,27,30H,5,9,11,13-14,16-17,20-22H2,1-4,6-8H3/b19-10+,24-15+,25-18-/t27-/m1/s1.

What are the key properties of methyl (2R)-3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate?

methyl (2R)-3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate has a molecular weight of 460.70 g/mol, XLogP of 7.26, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-hydroxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate is sourced from PubChem (CID 12000074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).