CID 88574290

C18H24B2O3 — CID 88574290

IUPAC—
SMILES[B]c1cc2c(cc1OCOC)CC1C(C)(C)[C@@H]([B])CC[C@]1(C)O2
InChIInChI=1S/C18H24B2O3/c1-17(2)15-8-11-7-14(22-10-21-4)12(19)9-13(11)23-18(15,3)6-5-16(17)20/h7,9,15-16H,5-6,8,10H2,1-4H3/t15?,16-,18-/m0/s1
InChIKeySMBNIUXVKUWFII-YLGOGADGSA-N
MW310.01 g/mol
LogP2.55
Rot. Bonds3

About CID 88574290

CID 88574290 (PubChem CID 88574290) has the molecular formula C18H24B2O3 and a molecular weight of 310.01 g/mol.

Molecular Properties

Compound NameCID 88574290
PubChem CID88574290
Molecular FormulaC18H24B2O3
Molecular Weight310.01 g/mol
Exact Mass310.19
IUPAC Name—
SMILES[B]c1cc2c(cc1OCOC)CC1C(C)(C)[C@@H]([B])CC[C@]1(C)O2
InChIInChI=1S/C18H24B2O3/c1-17(2)15-8-11-7-14(22-10-21-4)12(19)9-13(11)23-18(15,3)6-5-16(17)20/h7,9,15-16H,5-6,8,10H2,1-4H3/t15?,16-,18-/m0/s1
InChIKeySMBNIUXVKUWFII-YLGOGADGSA-N
XLogP2.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.01
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88574290?
The IUPAC name of CID 88574290 (CID 88574290) is not available.
What is the SMILES notation for CID 88574290?
The canonical SMILES for CID 88574290 is [B]c1cc2c(cc1OCOC)CC1C(C)(C)[C@@H]([B])CC[C@]1(C)O2.
What is the InChIKey of CID 88574290?
The InChIKey is SMBNIUXVKUWFII-YLGOGADGSA-N. The full InChI is InChI=1S/C18H24B2O3/c1-17(2)15-8-11-7-14(22-10-21-4)12(19)9-13(11)23-18(15,3)6-5-16(17)20/h7,9,15-16H,5-6,8,10H2,1-4H3/t15?,16-,18-/m0/s1.
What are the key properties of CID 88574290?
CID 88574290 has a molecular weight of 310.01 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88574290 is sourced from PubChem (CID 88574290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).