methyl 3-[(2E,6E,10S,11R,15Z)-10,11-dihydroxy-18-methoxy-3,7,11,15-tetramethyl-18-oxooctadeca-2,6,15-trienyl]-4-hydroxybenzoate

C31H46O7 — CID 57379062

About methyl 3-[(2E,6E,10S,11R,15Z)-10,11-dihydroxy-18-methoxy-3,7,11,15-tetramethyl-18-oxooctadeca-2,6,15-trienyl]-4-hydroxybenzoate

methyl 3-[(2E,6E,10S,11R,15Z)-10,11-dihydroxy-18-methoxy-3,7,11,15-tetramethyl-18-oxooctadeca-2,6,15-trienyl]-4-hydroxybenzoate (PubChem CID 57379062) has the molecular formula C31H46O7 and a molecular weight of 530.70 g/mol. Its IUPAC name is methyl 3-[(2E,6E,10S,11R,15Z)-10,11-dihydroxy-18-methoxy-3,7,11,15-tetramethyl-18-oxooctadeca-2,6,15-trienyl]-4-hydroxybenzoate.

Molecular Properties

• Compound Name: methyl 3-[(2E,6E,10S,11R,15Z)-10,11-dihydroxy-18-methoxy-3,7,11,15-tetramethyl-18-oxooctadeca-2,6,15-trienyl]-4-hydroxybenzoate
• PubChem CID: 57379062
• Molecular Formula: C31H46O7
• Molecular Weight: 530.70 g/mol
• Exact Mass: 530.32
• IUPAC Name: methyl 3-[(2E,6E,10S,11R,15Z)-10,11-dihydroxy-18-methoxy-3,7,11,15-tetramethyl-18-oxooctadeca-2,6,15-trienyl]-4-hydroxybenzoate
• SMILES: COC(=O)C/C=C(/C)CCC[C@@](C)(O)[C@@H](O)CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)OC)ccc1O
• InChI: InChI=1S/C31H46O7/c1-22(12-15-25-21-26(30(35)38-6)16-17-27(25)32)9-7-10-23(2)13-18-28(33)31(4,36)20-8-11-24(3)14-19-29(34)37-5/h10,12,14,16-17,21,28,32-33,36H,7-9,11,13,15,18-20H2,1-6H3/b22-12+,23-10+,24-14-/t28-,31+/m0/s1
• InChIKey: NEPKCQGURLPZIO-XIHYPRBNSA-N
• XLogP: 5.97
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.70
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2E,6E,10S,11R,15Z)-10,11-dihydroxy-18-methoxy-3,7,11,15-tetramethyl-18-oxooctadeca-2,6,15-trienyl]-4-hydroxybenzoate?

The IUPAC name of methyl 3-[(2E,6E,10S,11R,15Z)-10,11-dihydroxy-18-methoxy-3,7,11,15-tetramethyl-18-oxooctadeca-2,6,15-trienyl]-4-hydroxybenzoate (CID 57379062) is methyl 3-[(2E,6E,10S,11R,15Z)-10,11-dihydroxy-18-methoxy-3,7,11,15-tetramethyl-18-oxooctadeca-2,6,15-trienyl]-4-hydroxybenzoate.

What is the SMILES notation for methyl 3-[(2E,6E,10S,11R,15Z)-10,11-dihydroxy-18-methoxy-3,7,11,15-tetramethyl-18-oxooctadeca-2,6,15-trienyl]-4-hydroxybenzoate?

The canonical SMILES for methyl 3-[(2E,6E,10S,11R,15Z)-10,11-dihydroxy-18-methoxy-3,7,11,15-tetramethyl-18-oxooctadeca-2,6,15-trienyl]-4-hydroxybenzoate is COC(=O)C/C=C(/C)CCC[C@@](C)(O)[C@@H](O)CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)OC)ccc1O.

What is the InChIKey of methyl 3-[(2E,6E,10S,11R,15Z)-10,11-dihydroxy-18-methoxy-3,7,11,15-tetramethyl-18-oxooctadeca-2,6,15-trienyl]-4-hydroxybenzoate?

The InChIKey is NEPKCQGURLPZIO-XIHYPRBNSA-N. The full InChI is InChI=1S/C31H46O7/c1-22(12-15-25-21-26(30(35)38-6)16-17-27(25)32)9-7-10-23(2)13-18-28(33)31(4,36)20-8-11-24(3)14-19-29(34)37-5/h10,12,14,16-17,21,28,32-33,36H,7-9,11,13,15,18-20H2,1-6H3/b22-12+,23-10+,24-14-/t28-,31+/m0/s1.

What are the key properties of methyl 3-[(2E,6E,10S,11R,15Z)-10,11-dihydroxy-18-methoxy-3,7,11,15-tetramethyl-18-oxooctadeca-2,6,15-trienyl]-4-hydroxybenzoate?

methyl 3-[(2E,6E,10S,11R,15Z)-10,11-dihydroxy-18-methoxy-3,7,11,15-tetramethyl-18-oxooctadeca-2,6,15-trienyl]-4-hydroxybenzoate has a molecular weight of 530.70 g/mol, XLogP of 5.97, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2E,6E,10S,11R,15Z)-10,11-dihydroxy-18-methoxy-3,7,11,15-tetramethyl-18-oxooctadeca-2,6,15-trienyl]-4-hydroxybenzoate is sourced from PubChem (CID 57379062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).