(1E,3aR,5aS,9aR,9bS)-1-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,5a,6,6,9a-pentamethyl-4,5,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-2-one

C24H34O5 — CID 135285176

IUPAC(1E,3aR,5aS,9aR,9bS)-1-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,5a,6,6,9a-pentamethyl-4,5,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-2-one
SMILESCC1=C(C)C(O/C=C2/C(=O)O[C@]3(C)CC[C@@]4(C)C(C)(C)CCC[C@]4(C)[C@@H]23)OC1=O
InChIInChI=1S/C24H34O5/c1-14-15(2)20(28-18(14)25)27-13-16-17-22(5)10-8-9-21(3,4)24(22,7)12-11-23(17,6)29-19(16)26/h13,17,20H,8-12H2,1-7H3/b16-13+/t17-,20?,22-,23-,24+/m1/s1
InChIKeyKWZQTSUUSBHPJT-CRSGSQMWSA-N
MW402.53 g/mol
LogP5.05
Rot. Bonds2

About (1E,3aR,5aS,9aR,9bS)-1-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,5a,6,6,9a-pentamethyl-4,5,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-2-one

(1E,3aR,5aS,9aR,9bS)-1-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,5a,6,6,9a-pentamethyl-4,5,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-2-one (PubChem CID 135285176) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is (1E,3aR,5aS,9aR,9bS)-1-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,5a,6,6,9a-pentamethyl-4,5,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name(1E,3aR,5aS,9aR,9bS)-1-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,5a,6,6,9a-pentamethyl-4,5,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-2-one
PubChem CID135285176
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name(1E,3aR,5aS,9aR,9bS)-1-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,5a,6,6,9a-pentamethyl-4,5,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-2-one
SMILESCC1=C(C)C(O/C=C2/C(=O)O[C@]3(C)CC[C@@]4(C)C(C)(C)CCC[C@]4(C)[C@@H]23)OC1=O
InChIInChI=1S/C24H34O5/c1-14-15(2)20(28-18(14)25)27-13-16-17-22(5)10-8-9-21(3,4)24(22,7)12-11-23(17,6)29-19(16)26/h13,17,20H,8-12H2,1-7H3/b16-13+/t17-,20?,22-,23-,24+/m1/s1
InChIKeyKWZQTSUUSBHPJT-CRSGSQMWSA-N
XLogP5.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3aR,5aS,9aR,9bS)-1-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,5a,6,6,9a-pentamethyl-4,5,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-2-one?
The IUPAC name of (1E,3aR,5aS,9aR,9bS)-1-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,5a,6,6,9a-pentamethyl-4,5,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-2-one (CID 135285176) is (1E,3aR,5aS,9aR,9bS)-1-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,5a,6,6,9a-pentamethyl-4,5,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-2-one.
What is the SMILES notation for (1E,3aR,5aS,9aR,9bS)-1-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,5a,6,6,9a-pentamethyl-4,5,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-2-one?
The canonical SMILES for (1E,3aR,5aS,9aR,9bS)-1-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,5a,6,6,9a-pentamethyl-4,5,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-2-one is CC1=C(C)C(O/C=C2/C(=O)O[C@]3(C)CC[C@@]4(C)C(C)(C)CCC[C@]4(C)[C@@H]23)OC1=O.
What is the InChIKey of (1E,3aR,5aS,9aR,9bS)-1-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,5a,6,6,9a-pentamethyl-4,5,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-2-one?
The InChIKey is KWZQTSUUSBHPJT-CRSGSQMWSA-N. The full InChI is InChI=1S/C24H34O5/c1-14-15(2)20(28-18(14)25)27-13-16-17-22(5)10-8-9-21(3,4)24(22,7)12-11-23(17,6)29-19(16)26/h13,17,20H,8-12H2,1-7H3/b16-13+/t17-,20?,22-,23-,24+/m1/s1.
What are the key properties of (1E,3aR,5aS,9aR,9bS)-1-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,5a,6,6,9a-pentamethyl-4,5,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-2-one?
(1E,3aR,5aS,9aR,9bS)-1-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,5a,6,6,9a-pentamethyl-4,5,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-2-one has a molecular weight of 402.53 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3aR,5aS,9aR,9bS)-1-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3a,5a,6,6,9a-pentamethyl-4,5,7,8,9,9b-hexahydrobenzo[e][1]benzofuran-2-one is sourced from PubChem (CID 135285176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).