(4R,7R)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-enyl]-6,7-dihydro-5H-1-benzofuran-3-one

C40H52O8 — CID 102365481

IUPAC(4R,7R)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-enyl]-6,7-dihydro-5H-1-benzofuran-3-one
SMILESCC1=CC(=O)O[C@H](/C=C/C(C)CC[C@@H]2CC[C@@](CCC(C)/C=C/[C@@H]3CC(C)=CC(=O)O3)(C3=CC(=O)C(C)(C)O3)C3=C2OC(C)(C)C3=O)C1
InChIInChI=1S/C40H52O8/c1-24(10-13-29-19-26(3)21-33(42)45-29)9-12-28-16-18-40(32-23-31(41)38(5,6)47-32,35-36(28)48-39(7,8)37(35)44)17-15-25(2)11-14-30-20-27(4)22-34(43)46-30/h10-11,13-14,21-25,28-30H,9,12,15-20H2,1-8H3/b13-10+,14-11+/t24?,25?,28-,29-,30-,40+/m1/s1
InChIKeyRAYWYMXOTSVLKD-AZKOILSESA-N
MW660.85 g/mol
LogP7.75
Rot. Bonds11

About (4R,7R)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-enyl]-6,7-dihydro-5H-1-benzofuran-3-one

(4R,7R)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-enyl]-6,7-dihydro-5H-1-benzofuran-3-one (PubChem CID 102365481) has the molecular formula C40H52O8 and a molecular weight of 660.85 g/mol. Its IUPAC name is (4R,7R)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-enyl]-6,7-dihydro-5H-1-benzofuran-3-one.

Molecular Properties

Compound Name(4R,7R)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-enyl]-6,7-dihydro-5H-1-benzofuran-3-one
PubChem CID102365481
Molecular FormulaC40H52O8
Molecular Weight660.85 g/mol
Exact Mass660.37
IUPAC Name(4R,7R)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-enyl]-6,7-dihydro-5H-1-benzofuran-3-one
SMILESCC1=CC(=O)O[C@H](/C=C/C(C)CC[C@@H]2CC[C@@](CCC(C)/C=C/[C@@H]3CC(C)=CC(=O)O3)(C3=CC(=O)C(C)(C)O3)C3=C2OC(C)(C)C3=O)C1
InChIInChI=1S/C40H52O8/c1-24(10-13-29-19-26(3)21-33(42)45-29)9-12-28-16-18-40(32-23-31(41)38(5,6)47-32,35-36(28)48-39(7,8)37(35)44)17-15-25(2)11-14-30-20-27(4)22-34(43)46-30/h10-11,13-14,21-25,28-30H,9,12,15-20H2,1-8H3/b13-10+,14-11+/t24?,25?,28-,29-,30-,40+/m1/s1
InChIKeyRAYWYMXOTSVLKD-AZKOILSESA-N
XLogP7.75
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.85
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,7R)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-enyl]-6,7-dihydro-5H-1-benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-enyl]-6,7-dihydro-5H-1-benzofuran-3-one?
The IUPAC name of (4R,7R)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-enyl]-6,7-dihydro-5H-1-benzofuran-3-one (CID 102365481) is (4R,7R)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-enyl]-6,7-dihydro-5H-1-benzofuran-3-one.
What is the SMILES notation for (4R,7R)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-enyl]-6,7-dihydro-5H-1-benzofuran-3-one?
The canonical SMILES for (4R,7R)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-enyl]-6,7-dihydro-5H-1-benzofuran-3-one is CC1=CC(=O)O[C@H](/C=C/C(C)CC[C@@H]2CC[C@@](CCC(C)/C=C/[C@@H]3CC(C)=CC(=O)O3)(C3=CC(=O)C(C)(C)O3)C3=C2OC(C)(C)C3=O)C1.
What is the InChIKey of (4R,7R)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-enyl]-6,7-dihydro-5H-1-benzofuran-3-one?
The InChIKey is RAYWYMXOTSVLKD-AZKOILSESA-N. The full InChI is InChI=1S/C40H52O8/c1-24(10-13-29-19-26(3)21-33(42)45-29)9-12-28-16-18-40(32-23-31(41)38(5,6)47-32,35-36(28)48-39(7,8)37(35)44)17-15-25(2)11-14-30-20-27(4)22-34(43)46-30/h10-11,13-14,21-25,28-30H,9,12,15-20H2,1-8H3/b13-10+,14-11+/t24?,25?,28-,29-,30-,40+/m1/s1.
What are the key properties of (4R,7R)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-enyl]-6,7-dihydro-5H-1-benzofuran-3-one?
(4R,7R)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-enyl]-6,7-dihydro-5H-1-benzofuran-3-one has a molecular weight of 660.85 g/mol, XLogP of 7.75, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-enyl]-6,7-dihydro-5H-1-benzofuran-3-one is sourced from PubChem (CID 102365481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).