[(2R,3S,6S)-3-acetyloxy-6-[(Z)-7-hydroxyhept-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate;carbon monoxide;cobalt

C23H22Co2O12 — CID 10897345

About [(2R,3S,6S)-3-acetyloxy-6-[(Z)-7-hydroxyhept-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate;carbon monoxide;cobalt

[(2R,3S,6S)-3-acetyloxy-6-[(Z)-7-hydroxyhept-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate;carbon monoxide;cobalt (PubChem CID 10897345) has the molecular formula C23H22Co2O12 and a molecular weight of 608.28 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-[(Z)-7-hydroxyhept-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate;carbon monoxide;cobalt.

Molecular Properties

• Compound Name: [(2R,3S,6S)-3-acetyloxy-6-[(Z)-7-hydroxyhept-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate;carbon monoxide;cobalt
• PubChem CID: 10897345
• Molecular Formula: C23H22Co2O12
• Molecular Weight: 608.28 g/mol
• Exact Mass: 607.98
• IUPAC Name: [(2R,3S,6S)-3-acetyloxy-6-[(Z)-7-hydroxyhept-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate;carbon monoxide;cobalt
• SMILES: CC(=O)OC[C@H]1O[C@H](C#C/C=C\CCCO)C=C[C@@H]1OC(C)=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]
• InChI: InChI=1S/C17H22O6.6CO.2Co/c1-13(19)21-12-17-16(22-14(2)20)10-9-15(23-17)8-6-4-3-5-7-11-18;6*1-2;;/h3-4,9-10,15-18H,5,7,11-12H2,1-2H3;;;;;;;;/b4-3-;;;;;;;;/t15-,16+,17-;;;;;;;;/m1......../s1
• InChIKey: ZRUJSCITPRAVGS-GWXGVFLVSA-N
• XLogP: 0.91
• TPSA: 201.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.28
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[(Z)-7-hydroxyhept-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate;carbon monoxide;cobalt?

The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[(Z)-7-hydroxyhept-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate;carbon monoxide;cobalt (CID 10897345) is [(2R,3S,6S)-3-acetyloxy-6-[(Z)-7-hydroxyhept-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate;carbon monoxide;cobalt.

What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-[(Z)-7-hydroxyhept-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate;carbon monoxide;cobalt?

The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-[(Z)-7-hydroxyhept-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate;carbon monoxide;cobalt is CC(=O)OC[C@H]1O[C@H](C#C/C=C\CCCO)C=C[C@@H]1OC(C)=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co].

What is the InChIKey of [(2R,3S,6S)-3-acetyloxy-6-[(Z)-7-hydroxyhept-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate;carbon monoxide;cobalt?

The InChIKey is ZRUJSCITPRAVGS-GWXGVFLVSA-N. The full InChI is InChI=1S/C17H22O6.6CO.2Co/c1-13(19)21-12-17-16(22-14(2)20)10-9-15(23-17)8-6-4-3-5-7-11-18;6*1-2;;/h3-4,9-10,15-18H,5,7,11-12H2,1-2H3;;;;;;;;/b4-3-;;;;;;;;/t15-,16+,17-;;;;;;;;/m1......../s1.

What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-[(Z)-7-hydroxyhept-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate;carbon monoxide;cobalt?

[(2R,3S,6S)-3-acetyloxy-6-[(Z)-7-hydroxyhept-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate;carbon monoxide;cobalt has a molecular weight of 608.28 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,6S)-3-acetyloxy-6-[(Z)-7-hydroxyhept-3-en-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate;carbon monoxide;cobalt is sourced from PubChem (CID 10897345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).