CID 162885072

C21H30O6 — CID 162885072

IUPAC—
SMILESCO[C@H]1C[C@@]2(CC[C@@]3(O2)[C@H](C)C[C@H]2OC(=O)[C@@]4(C)C(=O)CC[C@@]3(C)[C@@H]24)CO1
InChIInChI=1S/C21H30O6/c1-12-9-13-16-18(2,6-5-14(22)19(16,3)17(23)26-13)21(12)8-7-20(27-21)10-15(24-4)25-11-20/h12-13,15-16H,5-11H2,1-4H3/t12-,13-,15-,16-,18+,19+,20+,21-/m1/s1
InChIKeyMMALGGPAFYVCCV-LEHXXQBASA-N
MW378.47 g/mol
LogP2.62
Rot. Bonds1

About CID 162885072

CID 162885072 (PubChem CID 162885072) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol.

Molecular Properties

Compound NameCID 162885072
PubChem CID162885072
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name—
SMILESCO[C@H]1C[C@@]2(CC[C@@]3(O2)[C@H](C)C[C@H]2OC(=O)[C@@]4(C)C(=O)CC[C@@]3(C)[C@@H]24)CO1
InChIInChI=1S/C21H30O6/c1-12-9-13-16-18(2,6-5-14(22)19(16,3)17(23)26-13)21(12)8-7-20(27-21)10-15(24-4)25-11-20/h12-13,15-16H,5-11H2,1-4H3/t12-,13-,15-,16-,18+,19+,20+,21-/m1/s1
InChIKeyMMALGGPAFYVCCV-LEHXXQBASA-N
XLogP2.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162885072?
The IUPAC name of CID 162885072 (CID 162885072) is not available.
What is the SMILES notation for CID 162885072?
The canonical SMILES for CID 162885072 is CO[C@H]1C[C@@]2(CC[C@@]3(O2)[C@H](C)C[C@H]2OC(=O)[C@@]4(C)C(=O)CC[C@@]3(C)[C@@H]24)CO1.
What is the InChIKey of CID 162885072?
The InChIKey is MMALGGPAFYVCCV-LEHXXQBASA-N. The full InChI is InChI=1S/C21H30O6/c1-12-9-13-16-18(2,6-5-14(22)19(16,3)17(23)26-13)21(12)8-7-20(27-21)10-15(24-4)25-11-20/h12-13,15-16H,5-11H2,1-4H3/t12-,13-,15-,16-,18+,19+,20+,21-/m1/s1.
What are the key properties of CID 162885072?
CID 162885072 has a molecular weight of 378.47 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162885072 is sourced from PubChem (CID 162885072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).