CID 71812534

C27H31BO6P — CID 71812534

IUPAC—
SMILESCO[P@@]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O.[B]
InChIInChI=1S/C27H31O6P.B/c1-29-34-27(28)26(32-19-23-15-9-4-10-16-23)25(31-18-22-13-7-3-8-14-22)24(33-34)20-30-17-21-11-5-2-6-12-21;/h2-16,24-28H,17-20H2,1H3;/t24-,25-,26+,27-,34+;/m1./s1
InChIKeyGLAVSZIWMSYKFY-PUAJFVGJSA-N
MW493.33 g/mol
LogP4.67
Rot. Bonds11

About CID 71812534

CID 71812534 (PubChem CID 71812534) has the molecular formula C27H31BO6P and a molecular weight of 493.33 g/mol.

Molecular Properties

Compound NameCID 71812534
PubChem CID71812534
Molecular FormulaC27H31BO6P
Molecular Weight493.33 g/mol
Exact Mass493.20
IUPAC Name—
SMILESCO[P@@]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O.[B]
InChIInChI=1S/C27H31O6P.B/c1-29-34-27(28)26(32-19-23-15-9-4-10-16-23)25(31-18-22-13-7-3-8-14-22)24(33-34)20-30-17-21-11-5-2-6-12-21;/h2-16,24-28H,17-20H2,1H3;/t24-,25-,26+,27-,34+;/m1./s1
InChIKeyGLAVSZIWMSYKFY-PUAJFVGJSA-N
XLogP4.67
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.33
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 71812534 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4S,5S,6R)-2-hydroxy-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxaphosphinane
CID 71814425
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3R,4S,5R,6R)-4-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 70185855
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
(3R,4R,5S)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 11267933
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 126561419
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479

Frequently Asked Questions

What is the IUPAC name of CID 71812534?
The IUPAC name of CID 71812534 (CID 71812534) is not available.
What is the SMILES notation for CID 71812534?
The canonical SMILES for CID 71812534 is CO[P@@]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O.[B].
What is the InChIKey of CID 71812534?
The InChIKey is GLAVSZIWMSYKFY-PUAJFVGJSA-N. The full InChI is InChI=1S/C27H31O6P.B/c1-29-34-27(28)26(32-19-23-15-9-4-10-16-23)25(31-18-22-13-7-3-8-14-22)24(33-34)20-30-17-21-11-5-2-6-12-21;/h2-16,24-28H,17-20H2,1H3;/t24-,25-,26+,27-,34+;/m1./s1.
What are the key properties of CID 71812534?
CID 71812534 has a molecular weight of 493.33 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71812534 is sourced from PubChem (CID 71812534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).