CID 122607722

C21H20O7 — CID 122607722

IUPAC—
SMILESO=C1OC(=O)[C@@H]2C1[C@H]1C[C@H]2C[C@]12CC[C@@]1(C[C@@H]3C[C@H]1C1C(=O)OC(=O)[C@H]13)C2=O
InChIInChI=1S/C21H20O7/c22-15-11-7-3-9(13(11)17(24)27-15)20(5-7)1-2-21(19(20)26)6-8-4-10(21)14-12(8)16(23)28-18(14)25/h7-14H,1-6H2/t7-,8-,9-,10+,11-,12-,13?,14?,20-,21+/m0/s1
InChIKeyOVASAEXSPYGGES-CXTRJAGMSA-N
MW384.38 g/mol
LogP1.03
Rot. Bonds

About CID 122607722

CID 122607722 (PubChem CID 122607722) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol.

Molecular Properties

Compound NameCID 122607722
PubChem CID122607722
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name—
SMILESO=C1OC(=O)[C@@H]2C1[C@H]1C[C@H]2C[C@]12CC[C@@]1(C[C@@H]3C[C@H]1C1C(=O)OC(=O)[C@H]13)C2=O
InChIInChI=1S/C21H20O7/c22-15-11-7-3-9(13(11)17(24)27-15)20(5-7)1-2-21(19(20)26)6-8-4-10(21)14-12(8)16(23)28-18(14)25/h7-14H,1-6H2/t7-,8-,9-,10+,11-,12-,13?,14?,20-,21+/m0/s1
InChIKeyOVASAEXSPYGGES-CXTRJAGMSA-N
XLogP1.03
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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(1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione
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(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
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(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
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(1R,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5,8-trione
CID 98116525

Frequently Asked Questions

What is the IUPAC name of CID 122607722?
The IUPAC name of CID 122607722 (CID 122607722) is not available.
What is the SMILES notation for CID 122607722?
The canonical SMILES for CID 122607722 is O=C1OC(=O)[C@@H]2C1[C@H]1C[C@H]2C[C@]12CC[C@@]1(C[C@@H]3C[C@H]1C1C(=O)OC(=O)[C@H]13)C2=O.
What is the InChIKey of CID 122607722?
The InChIKey is OVASAEXSPYGGES-CXTRJAGMSA-N. The full InChI is InChI=1S/C21H20O7/c22-15-11-7-3-9(13(11)17(24)27-15)20(5-7)1-2-21(19(20)26)6-8-4-10(21)14-12(8)16(23)28-18(14)25/h7-14H,1-6H2/t7-,8-,9-,10+,11-,12-,13?,14?,20-,21+/m0/s1.
What are the key properties of CID 122607722?
CID 122607722 has a molecular weight of 384.38 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122607722 is sourced from PubChem (CID 122607722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).