[(2E)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide

C21H24CrO11 — CID 134930566

IUPAC[(2E)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide
SMILESCCOC(=[Cr])/C=C1/O[C@H]([C@@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C16H24O6.5CO.Cr/c1-6-17-8-7-10-13-14(22-16(4,5)21-13)12(19-10)11-9-18-15(2,3)20-11;5*1-2;/h7,11-14H,6,9H2,1-5H3;;;;;;/b10-7+;;;;;;/t11-,12+,13+,14-;;;;;;/m0....../s1
InChIKeyZVLWEIHEAUKFSL-VXJIDDNYSA-N
MW504.41 g/mol
LogP1.47
Rot. Bonds4

About [(2E)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide

[(2E)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide (PubChem CID 134930566) has the molecular formula C21H24CrO11 and a molecular weight of 504.41 g/mol. Its IUPAC name is [(2E)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide.

Molecular Properties

Compound Name[(2E)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide
PubChem CID134930566
Molecular FormulaC21H24CrO11
Molecular Weight504.41 g/mol
Exact Mass504.07
IUPAC Name[(2E)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide
SMILESCCOC(=[Cr])/C=C1/O[C@H]([C@@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C16H24O6.5CO.Cr/c1-6-17-8-7-10-13-14(22-16(4,5)21-13)12(19-10)11-9-18-15(2,3)20-11;5*1-2;/h7,11-14H,6,9H2,1-5H3;;;;;;/b10-7+;;;;;;/t11-,12+,13+,14-;;;;;;/m0....../s1
InChIKeyZVLWEIHEAUKFSL-VXJIDDNYSA-N
XLogP1.47
TPSA154.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [(2E)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide with MolForge

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Related Compounds

methyl (2E)-2-[(3aR,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate
CID 11066998
(4R)-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-methylidene-1,3-dioxolane
CID 15638067
(6R)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 134830772
(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 134882971
[(2Z)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide
CID 134930568
(3aR,5S,6Z,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylidene-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 135028673
(3aR,5S,6E,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylidene-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 135030608
(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(2S)-2-tetradecyl-2,5-dihydrofuran-3-yl]oxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 135071617
(3aR,5S,6E,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-propylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 170314528
methyl (2Z)-2-[(3aR,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate
CID 10946953
(2E)-2-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetonitrile
CID 10989645
methyl (2E)-2-[(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-prop-2-enoxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]acetate
CID 11728713

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide?
The IUPAC name of [(2E)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide (CID 134930566) is [(2E)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide.
What is the SMILES notation for [(2E)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide?
The canonical SMILES for [(2E)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide is CCOC(=[Cr])/C=C1/O[C@H]([C@@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]12.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].
What is the InChIKey of [(2E)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide?
The InChIKey is ZVLWEIHEAUKFSL-VXJIDDNYSA-N. The full InChI is InChI=1S/C16H24O6.5CO.Cr/c1-6-17-8-7-10-13-14(22-16(4,5)21-13)12(19-10)11-9-18-15(2,3)20-11;5*1-2;/h7,11-14H,6,9H2,1-5H3;;;;;;/b10-7+;;;;;;/t11-,12+,13+,14-;;;;;;/m0....../s1.
What are the key properties of [(2E)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide?
[(2E)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide has a molecular weight of 504.41 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(3aS,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]-1-ethoxyethylidene]chromium;carbon monoxide is sourced from PubChem (CID 134930566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).