(8aS)-2-[(3aR,4R,6aS)-4-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]-8a-methyl-7,8-dihydronaphthalene-1,4,6-trione

C28H36O5 — CID 171345079

IUPAC(8aS)-2-[(3aR,4R,6aS)-4-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]-8a-methyl-7,8-dihydronaphthalene-1,4,6-trione
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@]2(C3=CC(=O)C4=CC(=O)CC[C@]4(C)C3=O)OC(=O)C[C@]12C
InChIInChI=1S/C28H36O5/c1-16(2)17(3)7-8-18(4)20-10-12-28(27(20,6)15-24(31)33-28)22-14-23(30)21-13-19(29)9-11-26(21,5)25(22)32/h7-8,13-14,16-18,20H,9-12,15H2,1-6H3/b8-7+/t17-,18+,20+,26-,27+,28+/m0/s1
InChIKeyQMQPZDHECOIYHN-QUKUBZPXSA-N
MW452.59 g/mol
LogP4.95
Rot. Bonds5

About (8aS)-2-[(3aR,4R,6aS)-4-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]-8a-methyl-7,8-dihydronaphthalene-1,4,6-trione

(8aS)-2-[(3aR,4R,6aS)-4-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]-8a-methyl-7,8-dihydronaphthalene-1,4,6-trione (PubChem CID 171345079) has the molecular formula C28H36O5 and a molecular weight of 452.59 g/mol. Its IUPAC name is (8aS)-2-[(3aR,4R,6aS)-4-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]-8a-methyl-7,8-dihydronaphthalene-1,4,6-trione.

Molecular Properties

Compound Name(8aS)-2-[(3aR,4R,6aS)-4-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]-8a-methyl-7,8-dihydronaphthalene-1,4,6-trione
PubChem CID171345079
Molecular FormulaC28H36O5
Molecular Weight452.59 g/mol
Exact Mass452.26
IUPAC Name(8aS)-2-[(3aR,4R,6aS)-4-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]-8a-methyl-7,8-dihydronaphthalene-1,4,6-trione
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@]2(C3=CC(=O)C4=CC(=O)CC[C@]4(C)C3=O)OC(=O)C[C@]12C
InChIInChI=1S/C28H36O5/c1-16(2)17(3)7-8-18(4)20-10-12-28(27(20,6)15-24(31)33-28)22-14-23(30)21-13-19(29)9-11-26(21,5)25(22)32/h7-8,13-14,16-18,20H,9-12,15H2,1-6H3/b8-7+/t17-,18+,20+,26-,27+,28+/m0/s1
InChIKeyQMQPZDHECOIYHN-QUKUBZPXSA-N
XLogP4.95
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8aS)-2-[(3aR,4R,6aS)-4-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]-8a-methyl-7,8-dihydronaphthalene-1,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2-[(3aR,4R,6aS)-4-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]-8a-methyl-7,8-dihydronaphthalene-1,4,6-trione?
The IUPAC name of (8aS)-2-[(3aR,4R,6aS)-4-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]-8a-methyl-7,8-dihydronaphthalene-1,4,6-trione (CID 171345079) is (8aS)-2-[(3aR,4R,6aS)-4-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]-8a-methyl-7,8-dihydronaphthalene-1,4,6-trione.
What is the SMILES notation for (8aS)-2-[(3aR,4R,6aS)-4-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]-8a-methyl-7,8-dihydronaphthalene-1,4,6-trione?
The canonical SMILES for (8aS)-2-[(3aR,4R,6aS)-4-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]-8a-methyl-7,8-dihydronaphthalene-1,4,6-trione is CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@]2(C3=CC(=O)C4=CC(=O)CC[C@]4(C)C3=O)OC(=O)C[C@]12C.
What is the InChIKey of (8aS)-2-[(3aR,4R,6aS)-4-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]-8a-methyl-7,8-dihydronaphthalene-1,4,6-trione?
The InChIKey is QMQPZDHECOIYHN-QUKUBZPXSA-N. The full InChI is InChI=1S/C28H36O5/c1-16(2)17(3)7-8-18(4)20-10-12-28(27(20,6)15-24(31)33-28)22-14-23(30)21-13-19(29)9-11-26(21,5)25(22)32/h7-8,13-14,16-18,20H,9-12,15H2,1-6H3/b8-7+/t17-,18+,20+,26-,27+,28+/m0/s1.
What are the key properties of (8aS)-2-[(3aR,4R,6aS)-4-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]-8a-methyl-7,8-dihydronaphthalene-1,4,6-trione?
(8aS)-2-[(3aR,4R,6aS)-4-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]-8a-methyl-7,8-dihydronaphthalene-1,4,6-trione has a molecular weight of 452.59 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[(3aR,4R,6aS)-4-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-6a-yl]-8a-methyl-7,8-dihydronaphthalene-1,4,6-trione is sourced from PubChem (CID 171345079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).