CID 164999747

C20H28BO6 — CID 164999747

IUPAC—
SMILESCC.Cc1ccccc1OCC(O)COC(=O)C1CC=CCC1C(=O)O.[B]
InChIInChI=1S/C18H22O6.C2H6.B/c1-12-6-2-5-9-16(12)23-10-13(19)11-24-18(22)15-8-4-3-7-14(15)17(20)21;1-2;/h2-6,9,13-15,19H,7-8,10-11H2,1H3,(H,20,21);1-2H3;
InChIKeyFSYMCXITYBTZLJ-UHFFFAOYSA-N
MW375.25 g/mol
LogP2.59
Rot. Bonds7

About CID 164999747

CID 164999747 (PubChem CID 164999747) has the molecular formula C20H28BO6 and a molecular weight of 375.25 g/mol.

Molecular Properties

Compound NameCID 164999747
PubChem CID164999747
Molecular FormulaC20H28BO6
Molecular Weight375.25 g/mol
Exact Mass375.20
IUPAC Name—
SMILESCC.Cc1ccccc1OCC(O)COC(=O)C1CC=CCC1C(=O)O.[B]
InChIInChI=1S/C18H22O6.C2H6.B/c1-12-6-2-5-9-16(12)23-10-13(19)11-24-18(22)15-8-4-3-7-14(15)17(20)21;1-2;/h2-6,9,13-15,19H,7-8,10-11H2,1H3,(H,20,21);1-2H3;
InChIKeyFSYMCXITYBTZLJ-UHFFFAOYSA-N
XLogP2.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] carbamate
CID 76969657
6-[2-hydroxy-3-[4-[9-[4-(2-hydroxypropoxy)phenyl]fluoren-9-yl]phenoxy]propoxy]carbonylcyclohex-3-ene-1-carboxylic acid
CID 59270985
6-[2-hydroxy-3-[4-[9-[4-[2-hydroxy-3-[6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohex-3-ene-1-carbonyl]oxypropoxy]phenyl]fluoren-9-yl]phenoxy]propoxy]carbonylcyclohex-3-ene-1-carboxylic acid;1-O-[2-hydroxy-3-[4-[9-[4-[2-hydroxy-3-[6-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohex-3-ene-1-carbonyl]oxypropoxy]phenyl]fluoren-9-yl]phenoxy]propyl] 2-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] cyclohex-4-ene-1,2-dicarboxylate
CID 158105822
[2-hydroxy-3-(2-methylphenoxy)propyl] N-(2-aminoethyl)carbamate;hydrochloride
CID 138396991
tris(1-O-methyl 2-O-[1-(2-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl] cyclohex-4-ene-1,2-dicarboxylate);propane
CID 158250682
[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] nitrate
CID 177494684
ethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane
CID 167607842
bis(2-hydroxy-3-prop-2-enoyloxypropyl) cyclohex-4-ene-1,2-dicarboxylate
CID 102324178
dibenzyl-[2-hydroxy-3-(2-methylphenoxy)propyl]azanium
CID 5040154
1-[4-(aminomethyl)phenoxy]-3-(2-methylphenoxy)propan-2-ol
CID 43531505
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 11901367
(2S)-1-(2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 769296

Frequently Asked Questions

What is the IUPAC name of CID 164999747?
The IUPAC name of CID 164999747 (CID 164999747) is not available.
What is the SMILES notation for CID 164999747?
The canonical SMILES for CID 164999747 is CC.Cc1ccccc1OCC(O)COC(=O)C1CC=CCC1C(=O)O.[B].
What is the InChIKey of CID 164999747?
The InChIKey is FSYMCXITYBTZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6.C2H6.B/c1-12-6-2-5-9-16(12)23-10-13(19)11-24-18(22)15-8-4-3-7-14(15)17(20)21;1-2;/h2-6,9,13-15,19H,7-8,10-11H2,1H3,(H,20,21);1-2H3;.
What are the key properties of CID 164999747?
CID 164999747 has a molecular weight of 375.25 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164999747 is sourced from PubChem (CID 164999747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).