dimethyl (2S,3R)-2,3-bis[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate

C38H46O8 — CID 162914073

About dimethyl (2S,3R)-2,3-bis[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate

dimethyl (2S,3R)-2,3-bis[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate (PubChem CID 162914073) has the molecular formula C38H46O8 and a molecular weight of 630.78 g/mol. Its IUPAC name is dimethyl (2S,3R)-2,3-bis[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate.

Molecular Properties

• Compound Name: dimethyl (2S,3R)-2,3-bis[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate
• PubChem CID: 162914073
• Molecular Formula: C38H46O8
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.32
• IUPAC Name: dimethyl (2S,3R)-2,3-bis[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate
• SMILES: COC(=O)[C@H](C1=CC(=O)C=C(C/C=C(\C)CCC=C(C)C)C1=O)[C@@H](C(=O)OC)C1=CC(=O)C=C(C/C=C(\C)CCC=C(C)C)C1=O
• InChI: InChI=1S/C38H46O8/c1-23(2)11-9-13-25(5)15-17-27-19-29(39)21-31(35(27)41)33(37(43)45-7)34(38(44)46-8)32-22-30(40)20-28(36(32)42)18-16-26(6)14-10-12-24(3)4/h11-12,15-16,19-22,33-34H,9-10,13-14,17-18H2,1-8H3/b25-15+,26-16+/t33-,34+
• InChIKey: HWCOBRZEMVYVFD-RAUNALAJSA-N
• XLogP: 6.74
• TPSA: 120.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-2,3-bis[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate?

The IUPAC name of dimethyl (2S,3R)-2,3-bis[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate (CID 162914073) is dimethyl (2S,3R)-2,3-bis[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate.

What is the SMILES notation for dimethyl (2S,3R)-2,3-bis[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate?

The canonical SMILES for dimethyl (2S,3R)-2,3-bis[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate is COC(=O)[C@H](C1=CC(=O)C=C(C/C=C(\C)CCC=C(C)C)C1=O)[C@@H](C(=O)OC)C1=CC(=O)C=C(C/C=C(\C)CCC=C(C)C)C1=O.

What is the InChIKey of dimethyl (2S,3R)-2,3-bis[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate?

The InChIKey is HWCOBRZEMVYVFD-RAUNALAJSA-N. The full InChI is InChI=1S/C38H46O8/c1-23(2)11-9-13-25(5)15-17-27-19-29(39)21-31(35(27)41)33(37(43)45-7)34(38(44)46-8)32-22-30(40)20-28(36(32)42)18-16-26(6)14-10-12-24(3)4/h11-12,15-16,19-22,33-34H,9-10,13-14,17-18H2,1-8H3/b25-15+,26-16+/t33-,34+.

What are the key properties of dimethyl (2S,3R)-2,3-bis[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate?

dimethyl (2S,3R)-2,3-bis[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate has a molecular weight of 630.78 g/mol, XLogP of 6.74, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (2S,3R)-2,3-bis[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]butanedioate is sourced from PubChem (CID 162914073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).