CID 158264893

C12H22BO3P — CID 158264893

IUPAC—
SMILES[B]C1OC(CCP(=C)(C)C)C2OC(C)(C)OC12
InChIInChI=1S/C12H22BO3P/c1-12(2)15-9-8(6-7-17(3,4)5)14-11(13)10(9)16-12/h8-11H,3,6-7H2,1-2,4-5H3
InChIKeyMSECVTCPLVFYQM-UHFFFAOYSA-N
MW256.09 g/mol
LogP1.50
Rot. Bonds3

About CID 158264893

CID 158264893 (PubChem CID 158264893) has the molecular formula C12H22BO3P and a molecular weight of 256.09 g/mol.

Molecular Properties

Compound NameCID 158264893
PubChem CID158264893
Molecular FormulaC12H22BO3P
Molecular Weight256.09 g/mol
Exact Mass256.14
IUPAC Name—
SMILES[B]C1OC(CCP(=C)(C)C)C2OC(C)(C)OC12
InChIInChI=1S/C12H22BO3P/c1-12(2)15-9-8(6-7-17(3,4)5)14-11(13)10(9)16-12/h8-11H,3,6-7H2,1-2,4-5H3
InChIKeyMSECVTCPLVFYQM-UHFFFAOYSA-N
XLogP1.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.09
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6R,8R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 70895184
(1S,2R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 138721407
3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoic acid
CID 11822779
CID 164973442
CID 164973442
[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 58013640
[(1R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70451170
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 97399157
[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057262
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 54200046
[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057909
[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70795288
[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70793572

Frequently Asked Questions

What is the IUPAC name of CID 158264893?
The IUPAC name of CID 158264893 (CID 158264893) is not available.
What is the SMILES notation for CID 158264893?
The canonical SMILES for CID 158264893 is [B]C1OC(CCP(=C)(C)C)C2OC(C)(C)OC12.
What is the InChIKey of CID 158264893?
The InChIKey is MSECVTCPLVFYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BO3P/c1-12(2)15-9-8(6-7-17(3,4)5)14-11(13)10(9)16-12/h8-11H,3,6-7H2,1-2,4-5H3.
What are the key properties of CID 158264893?
CID 158264893 has a molecular weight of 256.09 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158264893 is sourced from PubChem (CID 158264893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).