(1S,2S)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-(methoxymethoxy)phenyl]propane-1,2-diol

C21H28O8 — CID 10993232

IUPAC(1S,2S)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-(methoxymethoxy)phenyl]propane-1,2-diol
SMILESCOCOc1ccc([C@H](O)[C@@H](O)Cc2ccc(OCOC)cc2OCOC)cc1
InChIInChI=1S/C21H28O8/c1-24-12-27-17-7-4-15(5-8-17)21(23)19(22)10-16-6-9-18(28-13-25-2)11-20(16)29-14-26-3/h4-9,11,19,21-23H,10,12-14H2,1-3H3/t19-,21-/m0/s1
InChIKeyNCVPBRYQZVLCKK-FPOVZHCZSA-N
MW408.45 g/mol
LogP2.27
Rot. Bonds13

About (1S,2S)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-(methoxymethoxy)phenyl]propane-1,2-diol

(1S,2S)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-(methoxymethoxy)phenyl]propane-1,2-diol (PubChem CID 10993232) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is (1S,2S)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-(methoxymethoxy)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-(methoxymethoxy)phenyl]propane-1,2-diol
PubChem CID10993232
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name(1S,2S)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-(methoxymethoxy)phenyl]propane-1,2-diol
SMILESCOCOc1ccc([C@H](O)[C@@H](O)Cc2ccc(OCOC)cc2OCOC)cc1
InChIInChI=1S/C21H28O8/c1-24-12-27-17-7-4-15(5-8-17)21(23)19(22)10-16-6-9-18(28-13-25-2)11-20(16)29-14-26-3/h4-9,11,19,21-23H,10,12-14H2,1-3H3/t19-,21-/m0/s1
InChIKeyNCVPBRYQZVLCKK-FPOVZHCZSA-N
XLogP2.27
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2,4-bis(methoxymethoxy)phenyl]ethanol
CID 175027398
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CID 11387547
(1R,2R)-3-[2,4-dimethoxy-6-(methoxymethoxy)phenyl]-1-(3-methoxyphenyl)propane-1,2-diol
CID 10714660
1,4-bis(methoxymethoxy)benzene
CID 542643
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CID 54073732
3-[(E)-5-[2,4-bis(methoxymethoxy)phenyl]-3-methylpent-3-enyl]-2,2-dimethyloxirane
CID 102590625
4-bromobenzene-1,3-diol;1-bromo-2,4-bis(methoxymethoxy)benzene
CID 157301717
[2-methoxy-4-(methoxymethoxy)phenyl]boronic acid
CID 10889201
2-[4-(methoxymethoxy)phenyl]propanoic acid
CID 117046311
(2S,3S)-3-[3,4-bis(methoxymethoxy)phenyl]-2,3-bis(methoxymethoxy)-1-[2,4,6-tris(methoxymethoxy)phenyl]propan-1-ol
CID 11433632
1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874667
(1R)-1-[3-methoxy-4-(methoxymethoxy)phenyl]ethanol
CID 65364454

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-(methoxymethoxy)phenyl]propane-1,2-diol?
The IUPAC name of (1S,2S)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-(methoxymethoxy)phenyl]propane-1,2-diol (CID 10993232) is (1S,2S)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-(methoxymethoxy)phenyl]propane-1,2-diol.
What is the SMILES notation for (1S,2S)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-(methoxymethoxy)phenyl]propane-1,2-diol?
The canonical SMILES for (1S,2S)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-(methoxymethoxy)phenyl]propane-1,2-diol is COCOc1ccc([C@H](O)[C@@H](O)Cc2ccc(OCOC)cc2OCOC)cc1.
What is the InChIKey of (1S,2S)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-(methoxymethoxy)phenyl]propane-1,2-diol?
The InChIKey is NCVPBRYQZVLCKK-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H28O8/c1-24-12-27-17-7-4-15(5-8-17)21(23)19(22)10-16-6-9-18(28-13-25-2)11-20(16)29-14-26-3/h4-9,11,19,21-23H,10,12-14H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of (1S,2S)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-(methoxymethoxy)phenyl]propane-1,2-diol?
(1S,2S)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-(methoxymethoxy)phenyl]propane-1,2-diol has a molecular weight of 408.45 g/mol, XLogP of 2.27, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-(methoxymethoxy)phenyl]propane-1,2-diol is sourced from PubChem (CID 10993232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).