CID 159163872

C22H27BO6 — CID 159163872

IUPAC—
SMILES[B]CCO[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2
InChIInChI=1S/C22H27BO6/c1-10(2)20-15(28-20)16-22(29-16)19(3)5-4-11-12(9-26-17(11)24)13(19)8-14-21(22,27-14)18(20)25-7-6-23/h10,13-16,18H,4-9H2,1-3H3/t13-,14-,15-,16-,18+,19-,20-,21+,22+/m0/s1
InChIKeyAOMCVGGJVPOJOO-REMZOPTISA-N
MW398.26 g/mol
LogP1.71
Rot. Bonds4

About CID 159163872

CID 159163872 (PubChem CID 159163872) has the molecular formula C22H27BO6 and a molecular weight of 398.26 g/mol.

Molecular Properties

Compound NameCID 159163872
PubChem CID159163872
Molecular FormulaC22H27BO6
Molecular Weight398.26 g/mol
Exact Mass398.19
IUPAC Name—
SMILES[B]CCO[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2
InChIInChI=1S/C22H27BO6/c1-10(2)20-15(28-20)16-22(29-16)19(3)5-4-11-12(9-26-17(11)24)13(19)8-14-21(22,27-14)18(20)25-7-6-23/h10,13-16,18H,4-9H2,1-3H3/t13-,14-,15-,16-,18+,19-,20-,21+,22+/m0/s1
InChIKeyAOMCVGGJVPOJOO-REMZOPTISA-N
XLogP1.71
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159163872?
The IUPAC name of CID 159163872 (CID 159163872) is not available.
What is the SMILES notation for CID 159163872?
The canonical SMILES for CID 159163872 is [B]CCO[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2.
What is the InChIKey of CID 159163872?
The InChIKey is AOMCVGGJVPOJOO-REMZOPTISA-N. The full InChI is InChI=1S/C22H27BO6/c1-10(2)20-15(28-20)16-22(29-16)19(3)5-4-11-12(9-26-17(11)24)13(19)8-14-21(22,27-14)18(20)25-7-6-23/h10,13-16,18H,4-9H2,1-3H3/t13-,14-,15-,16-,18+,19-,20-,21+,22+/m0/s1.
What are the key properties of CID 159163872?
CID 159163872 has a molecular weight of 398.26 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159163872 is sourced from PubChem (CID 159163872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).