CID 140695051

C21H20O7 — CID 140695051

IUPAC—
SMILESO=C1OC(=O)[C@H]2C1[C@H]1CC2[C@]2(CC[C@]3(C[C@@H]4C[C@@H]3C3C(=O)OC(=O)[C@H]34)C2=O)C1
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-FQXFVPIISA-N
MW384.38 g/mol
LogP1.03
Rot. Bonds

About CID 140695051

CID 140695051 (PubChem CID 140695051) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol.

Molecular Properties

Compound NameCID 140695051
PubChem CID140695051
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name—
SMILESO=C1OC(=O)[C@H]2C1[C@H]1CC2[C@]2(CC[C@]3(C[C@@H]4C[C@@H]3C3C(=O)OC(=O)[C@H]34)C2=O)C1
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-FQXFVPIISA-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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Frequently Asked Questions

What is the IUPAC name of CID 140695051?
The IUPAC name of CID 140695051 (CID 140695051) is not available.
What is the SMILES notation for CID 140695051?
The canonical SMILES for CID 140695051 is O=C1OC(=O)[C@H]2C1[C@H]1CC2[C@]2(CC[C@]3(C[C@@H]4C[C@@H]3C3C(=O)OC(=O)[C@H]34)C2=O)C1.
What is the InChIKey of CID 140695051?
The InChIKey is OVASAEXSPYGGES-FQXFVPIISA-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 140695051?
CID 140695051 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 140695051 is sourced from PubChem (CID 140695051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).