[(3aR,4R,6S,6aS,9bS)-6,9-dimethyl-3-methylidene-2,8-dioxo-6,6a-bis[(2,2,2-trichloroacetyl)carbamoyloxy]-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate

C25H24Cl6N2O11 — CID 23253141

IUPAC[(3aR,4R,6S,6aS,9bS)-6,9-dimethyl-3-methylidene-2,8-dioxo-6,6a-bis[(2,2,2-trichloroacetyl)carbamoyloxy]-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@]3(OC(=O)NC(=O)C(Cl)(Cl)Cl)[C@@](C)(OC(=O)NC(=O)C(Cl)(Cl)Cl)C[C@@H](OC(=O)C(C)C)[C@@H]12
InChIInChI=1S/C25H24Cl6N2O11/c1-8(2)16(35)41-12-7-22(5,43-20(39)32-18(37)24(26,27)28)23(44-21(40)33-19(38)25(29,30)31)6-11(34)9(3)14(23)15-13(12)10(4)17(36)42-15/h8,12-13,15H,4,6-7H2,1-3,5H3,(H,32,37,39)(H,33,38,40)/t12-,13-,15+,22+,23+/m1/s1
InChIKeyKUFNVMZTBCZOHX-VYZZKTBBSA-N
MW741.19 g/mol
LogP4.09
Rot. Bonds4

About [(3aR,4R,6S,6aS,9bS)-6,9-dimethyl-3-methylidene-2,8-dioxo-6,6a-bis[(2,2,2-trichloroacetyl)carbamoyloxy]-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate

[(3aR,4R,6S,6aS,9bS)-6,9-dimethyl-3-methylidene-2,8-dioxo-6,6a-bis[(2,2,2-trichloroacetyl)carbamoyloxy]-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate (PubChem CID 23253141) has the molecular formula C25H24Cl6N2O11 and a molecular weight of 741.19 g/mol. Its IUPAC name is [(3aR,4R,6S,6aS,9bS)-6,9-dimethyl-3-methylidene-2,8-dioxo-6,6a-bis[(2,2,2-trichloroacetyl)carbamoyloxy]-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3aR,4R,6S,6aS,9bS)-6,9-dimethyl-3-methylidene-2,8-dioxo-6,6a-bis[(2,2,2-trichloroacetyl)carbamoyloxy]-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
PubChem CID23253141
Molecular FormulaC25H24Cl6N2O11
Molecular Weight741.19 g/mol
Exact Mass737.95
IUPAC Name[(3aR,4R,6S,6aS,9bS)-6,9-dimethyl-3-methylidene-2,8-dioxo-6,6a-bis[(2,2,2-trichloroacetyl)carbamoyloxy]-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@]3(OC(=O)NC(=O)C(Cl)(Cl)Cl)[C@@](C)(OC(=O)NC(=O)C(Cl)(Cl)Cl)C[C@@H](OC(=O)C(C)C)[C@@H]12
InChIInChI=1S/C25H24Cl6N2O11/c1-8(2)16(35)41-12-7-22(5,43-20(39)32-18(37)24(26,27)28)23(44-21(40)33-19(38)25(29,30)31)6-11(34)9(3)14(23)15-13(12)10(4)17(36)42-15/h8,12-13,15H,4,6-7H2,1-3,5H3,(H,32,37,39)(H,33,38,40)/t12-,13-,15+,22+,23+/m1/s1
InChIKeyKUFNVMZTBCZOHX-VYZZKTBBSA-N
XLogP4.09
TPSA180.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.19
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,4R,6S,6aS,9bS)-6,9-dimethyl-3-methylidene-2,8-dioxo-6,6a-bis[(2,2,2-trichloroacetyl)carbamoyloxy]-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,6aS,9bS)-6,9-dimethyl-3-methylidene-2,8-dioxo-6,6a-bis[(2,2,2-trichloroacetyl)carbamoyloxy]-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate?
The IUPAC name of [(3aR,4R,6S,6aS,9bS)-6,9-dimethyl-3-methylidene-2,8-dioxo-6,6a-bis[(2,2,2-trichloroacetyl)carbamoyloxy]-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate (CID 23253141) is [(3aR,4R,6S,6aS,9bS)-6,9-dimethyl-3-methylidene-2,8-dioxo-6,6a-bis[(2,2,2-trichloroacetyl)carbamoyloxy]-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(3aR,4R,6S,6aS,9bS)-6,9-dimethyl-3-methylidene-2,8-dioxo-6,6a-bis[(2,2,2-trichloroacetyl)carbamoyloxy]-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate?
The canonical SMILES for [(3aR,4R,6S,6aS,9bS)-6,9-dimethyl-3-methylidene-2,8-dioxo-6,6a-bis[(2,2,2-trichloroacetyl)carbamoyloxy]-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate is C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@]3(OC(=O)NC(=O)C(Cl)(Cl)Cl)[C@@](C)(OC(=O)NC(=O)C(Cl)(Cl)Cl)C[C@@H](OC(=O)C(C)C)[C@@H]12.
What is the InChIKey of [(3aR,4R,6S,6aS,9bS)-6,9-dimethyl-3-methylidene-2,8-dioxo-6,6a-bis[(2,2,2-trichloroacetyl)carbamoyloxy]-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate?
The InChIKey is KUFNVMZTBCZOHX-VYZZKTBBSA-N. The full InChI is InChI=1S/C25H24Cl6N2O11/c1-8(2)16(35)41-12-7-22(5,43-20(39)32-18(37)24(26,27)28)23(44-21(40)33-19(38)25(29,30)31)6-11(34)9(3)14(23)15-13(12)10(4)17(36)42-15/h8,12-13,15H,4,6-7H2,1-3,5H3,(H,32,37,39)(H,33,38,40)/t12-,13-,15+,22+,23+/m1/s1.
What are the key properties of [(3aR,4R,6S,6aS,9bS)-6,9-dimethyl-3-methylidene-2,8-dioxo-6,6a-bis[(2,2,2-trichloroacetyl)carbamoyloxy]-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate?
[(3aR,4R,6S,6aS,9bS)-6,9-dimethyl-3-methylidene-2,8-dioxo-6,6a-bis[(2,2,2-trichloroacetyl)carbamoyloxy]-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate has a molecular weight of 741.19 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,6aS,9bS)-6,9-dimethyl-3-methylidene-2,8-dioxo-6,6a-bis[(2,2,2-trichloroacetyl)carbamoyloxy]-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate is sourced from PubChem (CID 23253141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).