CID 123841413

C22H25BO5 — CID 123841413

IUPAC—
SMILES[B]C1OC(C)(COCc2ccccc2)C(OCc2ccccc2)C1OC(C)=O
InChIInChI=1S/C22H25BO5/c1-16(24)27-19-20(26-14-18-11-7-4-8-12-18)22(2,28-21(19)23)15-25-13-17-9-5-3-6-10-17/h3-12,19-21H,13-15H2,1-2H3
InChIKeyXJGRIXGOYADJHC-UHFFFAOYSA-N
MW380.25 g/mol
LogP3.00
Rot. Bonds8

About CID 123841413

CID 123841413 (PubChem CID 123841413) has the molecular formula C22H25BO5 and a molecular weight of 380.25 g/mol.

Molecular Properties

Compound NameCID 123841413
PubChem CID123841413
Molecular FormulaC22H25BO5
Molecular Weight380.25 g/mol
Exact Mass380.18
IUPAC Name—
SMILES[B]C1OC(C)(COCc2ccccc2)C(OCc2ccccc2)C1OC(C)=O
InChIInChI=1S/C22H25BO5/c1-16(24)27-19-20(26-14-18-11-7-4-8-12-18)22(2,28-21(19)23)15-25-13-17-9-5-3-6-10-17/h3-12,19-21H,13-15H2,1-2H3
InChIKeyXJGRIXGOYADJHC-UHFFFAOYSA-N
XLogP3.00
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
[(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 170172916
[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 66906843
[(2R,3R,4S,5R)-2-acetyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethyl)oxolan-3-yl] acetate
CID 169068206
[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58879645
[(1R,3R,4R,5R,6R,7R)-7-acetyloxy-4,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate
CID 102507208
[(3R,4S,5R)-2-acetyloxy-5-(1-azidoethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 135235571
(2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 11970175
[(5R)-5-acetyl-4-phenylmethoxy-5-(phenylmethoxymethyl)-1,2-oxazolidin-3-yl] acetate
CID 138708722
(4S,5R)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 153175222
[5-acetyloxy-6a-(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate
CID 139879922
[(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 102572683

Frequently Asked Questions

What is the IUPAC name of CID 123841413?
The IUPAC name of CID 123841413 (CID 123841413) is not available.
What is the SMILES notation for CID 123841413?
The canonical SMILES for CID 123841413 is [B]C1OC(C)(COCc2ccccc2)C(OCc2ccccc2)C1OC(C)=O.
What is the InChIKey of CID 123841413?
The InChIKey is XJGRIXGOYADJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BO5/c1-16(24)27-19-20(26-14-18-11-7-4-8-12-18)22(2,28-21(19)23)15-25-13-17-9-5-3-6-10-17/h3-12,19-21H,13-15H2,1-2H3.
What are the key properties of CID 123841413?
CID 123841413 has a molecular weight of 380.25 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123841413 is sourced from PubChem (CID 123841413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).