(5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2-[(2R)-2-[(2R)-2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-3,4-dioxofuro[3,2-c]pyran-7-yl]propyl]-5-methyl-4-oxofuran-3-carboxylic acid

C30H34O8 — CID 146683577

IUPAC(5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2-[(2R)-2-[(2R)-2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-3,4-dioxofuro[3,2-c]pyran-7-yl]propyl]-5-methyl-4-oxofuran-3-carboxylic acid
SMILESCC/C=C/C=C/[C@@]1(C)OC(C[C@@H](C)c2c(C)oc(=O)c3c2O[C@](C)(/C=C/C=C/CC)C3=O)=C(C(=O)O)C1=O
InChIInChI=1S/C30H34O8/c1-7-9-11-13-15-29(5)25(31)22(27(33)34)20(37-29)17-18(3)21-19(4)36-28(35)23-24(21)38-30(6,26(23)32)16-14-12-10-8-2/h9-16,18H,7-8,17H2,1-6H3,(H,33,34)/b11-9+,12-10+,15-13+,16-14+/t18-,29-,30-/m1/s1
InChIKeySEXVUFSUQVYADQ-BYZLVFGUSA-N
MW522.59 g/mol
LogP5.52
Rot. Bonds10

About (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2-[(2R)-2-[(2R)-2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-3,4-dioxofuro[3,2-c]pyran-7-yl]propyl]-5-methyl-4-oxofuran-3-carboxylic acid

(5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2-[(2R)-2-[(2R)-2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-3,4-dioxofuro[3,2-c]pyran-7-yl]propyl]-5-methyl-4-oxofuran-3-carboxylic acid (PubChem CID 146683577) has the molecular formula C30H34O8 and a molecular weight of 522.59 g/mol. Its IUPAC name is (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2-[(2R)-2-[(2R)-2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-3,4-dioxofuro[3,2-c]pyran-7-yl]propyl]-5-methyl-4-oxofuran-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2-[(2R)-2-[(2R)-2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-3,4-dioxofuro[3,2-c]pyran-7-yl]propyl]-5-methyl-4-oxofuran-3-carboxylic acid
PubChem CID146683577
Molecular FormulaC30H34O8
Molecular Weight522.59 g/mol
Exact Mass522.23
IUPAC Name(5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2-[(2R)-2-[(2R)-2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-3,4-dioxofuro[3,2-c]pyran-7-yl]propyl]-5-methyl-4-oxofuran-3-carboxylic acid
SMILESCC/C=C/C=C/[C@@]1(C)OC(C[C@@H](C)c2c(C)oc(=O)c3c2O[C@](C)(/C=C/C=C/CC)C3=O)=C(C(=O)O)C1=O
InChIInChI=1S/C30H34O8/c1-7-9-11-13-15-29(5)25(31)22(27(33)34)20(37-29)17-18(3)21-19(4)36-28(35)23-24(21)38-30(6,26(23)32)16-14-12-10-8-2/h9-16,18H,7-8,17H2,1-6H3,(H,33,34)/b11-9+,12-10+,15-13+,16-14+/t18-,29-,30-/m1/s1
InChIKeySEXVUFSUQVYADQ-BYZLVFGUSA-N
XLogP5.52
TPSA120.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2-[(2R)-2-[(2R)-2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-3,4-dioxofuro[3,2-c]pyran-7-yl]propyl]-5-methyl-4-oxofuran-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2-[(2R)-2-[(2R)-2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-3,4-dioxofuro[3,2-c]pyran-7-yl]propyl]-5-methyl-4-oxofuran-3-carboxylic acid?
The IUPAC name of (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2-[(2R)-2-[(2R)-2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-3,4-dioxofuro[3,2-c]pyran-7-yl]propyl]-5-methyl-4-oxofuran-3-carboxylic acid (CID 146683577) is (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2-[(2R)-2-[(2R)-2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-3,4-dioxofuro[3,2-c]pyran-7-yl]propyl]-5-methyl-4-oxofuran-3-carboxylic acid.
What is the SMILES notation for (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2-[(2R)-2-[(2R)-2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-3,4-dioxofuro[3,2-c]pyran-7-yl]propyl]-5-methyl-4-oxofuran-3-carboxylic acid?
The canonical SMILES for (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2-[(2R)-2-[(2R)-2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-3,4-dioxofuro[3,2-c]pyran-7-yl]propyl]-5-methyl-4-oxofuran-3-carboxylic acid is CC/C=C/C=C/[C@@]1(C)OC(C[C@@H](C)c2c(C)oc(=O)c3c2O[C@](C)(/C=C/C=C/CC)C3=O)=C(C(=O)O)C1=O.
What is the InChIKey of (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2-[(2R)-2-[(2R)-2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-3,4-dioxofuro[3,2-c]pyran-7-yl]propyl]-5-methyl-4-oxofuran-3-carboxylic acid?
The InChIKey is SEXVUFSUQVYADQ-BYZLVFGUSA-N. The full InChI is InChI=1S/C30H34O8/c1-7-9-11-13-15-29(5)25(31)22(27(33)34)20(37-29)17-18(3)21-19(4)36-28(35)23-24(21)38-30(6,26(23)32)16-14-12-10-8-2/h9-16,18H,7-8,17H2,1-6H3,(H,33,34)/b11-9+,12-10+,15-13+,16-14+/t18-,29-,30-/m1/s1.
What are the key properties of (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2-[(2R)-2-[(2R)-2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-3,4-dioxofuro[3,2-c]pyran-7-yl]propyl]-5-methyl-4-oxofuran-3-carboxylic acid?
(5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2-[(2R)-2-[(2R)-2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-3,4-dioxofuro[3,2-c]pyran-7-yl]propyl]-5-methyl-4-oxofuran-3-carboxylic acid has a molecular weight of 522.59 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-2-[(2R)-2-[(2R)-2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-3,4-dioxofuro[3,2-c]pyran-7-yl]propyl]-5-methyl-4-oxofuran-3-carboxylic acid is sourced from PubChem (CID 146683577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).