CID 70830592

C21H30BO2 — CID 70830592

About CID 70830592

CID 70830592 (PubChem CID 70830592) has the molecular formula C21H30BO2 and a molecular weight of 325.28 g/mol.

Molecular Properties

• Compound Name: CID 70830592
• PubChem CID: 70830592
• Molecular Formula: C21H30BO2
• Molecular Weight: 325.28 g/mol
• Exact Mass: 325.23
• IUPAC Name: —
• SMILES: [B]=C1[C@H]2CC2C2C3C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]1(O)[C@@H]1C[C@H]31
• InChI: InChI=1S/C21H30BO2/c1-19-5-4-14-16(17(19)11-7-12(11)18(19)22)13-8-15(13)21(24)9-10(23)3-6-20(14,21)2/h10-17,23-24H,3-9H2,1-2H3/t10-,11?,12-,13-,14?,15+,16?,17?,19-,20+,21+/m0/s1
• InChIKey: KHPOXFBVAPBWBT-GKIKNJJISA-N
• XLogP: 2.56
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.28
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 70830592?

The IUPAC name of CID 70830592 (CID 70830592) is not available.

What is the SMILES notation for CID 70830592?

The canonical SMILES for CID 70830592 is [B]=C1[C@H]2CC2C2C3C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]1(O)[C@@H]1C[C@H]31.

What is the InChIKey of CID 70830592?

The InChIKey is KHPOXFBVAPBWBT-GKIKNJJISA-N. The full InChI is InChI=1S/C21H30BO2/c1-19-5-4-14-16(17(19)11-7-12(11)18(19)22)13-8-15(13)21(24)9-10(23)3-6-20(14,21)2/h10-17,23-24H,3-9H2,1-2H3/t10-,11?,12-,13-,14?,15+,16?,17?,19-,20+,21+/m0/s1.

What are the key properties of CID 70830592?

CID 70830592 has a molecular weight of 325.28 g/mol, XLogP of 2.56, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 70830592 is sourced from PubChem (CID 70830592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).