CID 163729863

C24H30Al2O7 — CID 163729863

IUPAC—
SMILESCOc1cc(C2OC(c3ccc(OC[C@H](O)[Al])c(OC)c3)C(C)[C@H]2C)ccc1OCC(O)[Al]
InChIInChI=1S/C24H30O7.2Al/c1-15-16(2)24(18-6-8-20(30-12-10-26)22(14-18)28-4)31-23(15)17-5-7-19(29-11-9-25)21(13-17)27-3;;/h5-10,13-16,23-26H,11-12H2,1-4H3;;/t15-,16?,23?,24?;;/m1../s1
InChIKeyXFOWGOFJFRDEBS-VXPLPRQBSA-N
MW484.46 g/mol
LogP2.52
Rot. Bonds10

About CID 163729863

CID 163729863 (PubChem CID 163729863) has the molecular formula C24H30Al2O7 and a molecular weight of 484.46 g/mol.

Molecular Properties

Compound NameCID 163729863
PubChem CID163729863
Molecular FormulaC24H30Al2O7
Molecular Weight484.46 g/mol
Exact Mass484.16
IUPAC Name—
SMILESCOc1cc(C2OC(c3ccc(OC[C@H](O)[Al])c(OC)c3)C(C)[C@H]2C)ccc1OCC(O)[Al]
InChIInChI=1S/C24H30O7.2Al/c1-15-16(2)24(18-6-8-20(30-12-10-26)22(14-18)28-4)31-23(15)17-5-7-19(29-11-9-25)21(13-17)27-3;;/h5-10,13-16,23-26H,11-12H2,1-4H3;;/t15-,16?,23?,24?;;/m1../s1
InChIKeyXFOWGOFJFRDEBS-VXPLPRQBSA-N
XLogP2.52
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2S,3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]phenol
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5-[(2S,3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 102353917
4-[(2S,3R,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol
CID 163044948
4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol
CID 131751451
(2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(2R)-1-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-one
CID 15605807
4-[(2S,3S,4R,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 163003103
6-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 162941534
2-[2-methoxy-4-[(2S,3R,4R,5S)-5-[3-methoxy-4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]-3,4-dimethyloxolan-2-yl]phenoxy]-1-phenylpropan-1-one
CID 122216901
(1S,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol
CID 58443751
(1R,3R,3aS,4R,6S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3,6-diol
CID 11973047
(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2R,3S,4S,5R)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
CID 162895415
4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 102260959

Frequently Asked Questions

What is the IUPAC name of CID 163729863?
The IUPAC name of CID 163729863 (CID 163729863) is not available.
What is the SMILES notation for CID 163729863?
The canonical SMILES for CID 163729863 is COc1cc(C2OC(c3ccc(OC[C@H](O)[Al])c(OC)c3)C(C)[C@H]2C)ccc1OCC(O)[Al].
What is the InChIKey of CID 163729863?
The InChIKey is XFOWGOFJFRDEBS-VXPLPRQBSA-N. The full InChI is InChI=1S/C24H30O7.2Al/c1-15-16(2)24(18-6-8-20(30-12-10-26)22(14-18)28-4)31-23(15)17-5-7-19(29-11-9-25)21(13-17)27-3;;/h5-10,13-16,23-26H,11-12H2,1-4H3;;/t15-,16?,23?,24?;;/m1../s1.
What are the key properties of CID 163729863?
CID 163729863 has a molecular weight of 484.46 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163729863 is sourced from PubChem (CID 163729863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).