CID 162885071

C21H30O6 — CID 162885071

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-VOOSCRNSSA-N
MW378.47 g/mol
LogP2.62
Rot. Bonds1

About CID 162885071

CID 162885071 (PubChem CID 162885071) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol.

Molecular Properties

Compound NameCID 162885071
PubChem CID162885071
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-VOOSCRNSSA-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 162885071?
The IUPAC name of CID 162885071 (CID 162885071) is not available.
What is the SMILES notation for CID 162885071?
The canonical SMILES for CID 162885071 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 162885071?
The InChIKey is MMALGGPAFYVCCV-VOOSCRNSSA-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 162885071?
CID 162885071 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 162885071 is sourced from PubChem (CID 162885071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).