(2S,3S)-3-[3,4-bis(methoxymethoxy)phenyl]-2,3-bis(methoxymethoxy)-1-[2,4,6-tris(methoxymethoxy)phenyl]propan-1-ol

C29H44O15 — CID 11433632

IUPAC(2S,3S)-3-[3,4-bis(methoxymethoxy)phenyl]-2,3-bis(methoxymethoxy)-1-[2,4,6-tris(methoxymethoxy)phenyl]propan-1-ol
SMILESCOCOc1cc(OCOC)c(C(O)[C@H](OCOC)[C@@H](OCOC)c2ccc(OCOC)c(OCOC)c2)c(OCOC)c1
InChIInChI=1S/C29H44O15/c1-31-13-38-21-11-24(41-16-34-4)26(25(12-21)42-17-35-5)27(30)29(44-19-37-7)28(43-18-36-6)20-8-9-22(39-14-32-2)23(10-20)40-15-33-3/h8-12,27-30H,13-19H2,1-7H3/t27?,28-,29-/m0/s1
InChIKeyWPTCNCCYIYQORS-KEKPXRHTSA-N
MW632.66 g/mol
LogP2.98
Rot. Bonds25

About (2S,3S)-3-[3,4-bis(methoxymethoxy)phenyl]-2,3-bis(methoxymethoxy)-1-[2,4,6-tris(methoxymethoxy)phenyl]propan-1-ol

(2S,3S)-3-[3,4-bis(methoxymethoxy)phenyl]-2,3-bis(methoxymethoxy)-1-[2,4,6-tris(methoxymethoxy)phenyl]propan-1-ol (PubChem CID 11433632) has the molecular formula C29H44O15 and a molecular weight of 632.66 g/mol. Its IUPAC name is (2S,3S)-3-[3,4-bis(methoxymethoxy)phenyl]-2,3-bis(methoxymethoxy)-1-[2,4,6-tris(methoxymethoxy)phenyl]propan-1-ol.

Molecular Properties

Compound Name(2S,3S)-3-[3,4-bis(methoxymethoxy)phenyl]-2,3-bis(methoxymethoxy)-1-[2,4,6-tris(methoxymethoxy)phenyl]propan-1-ol
PubChem CID11433632
Molecular FormulaC29H44O15
Molecular Weight632.66 g/mol
Exact Mass632.27
IUPAC Name(2S,3S)-3-[3,4-bis(methoxymethoxy)phenyl]-2,3-bis(methoxymethoxy)-1-[2,4,6-tris(methoxymethoxy)phenyl]propan-1-ol
SMILESCOCOc1cc(OCOC)c(C(O)[C@H](OCOC)[C@@H](OCOC)c2ccc(OCOC)c(OCOC)c2)c(OCOC)c1
InChIInChI=1S/C29H44O15/c1-31-13-38-21-11-24(41-16-34-4)26(25(12-21)42-17-35-5)27(30)29(44-19-37-7)28(43-18-36-6)20-8-9-22(39-14-32-2)23(10-20)40-15-33-3/h8-12,27-30H,13-19H2,1-7H3/t27?,28-,29-/m0/s1
InChIKeyWPTCNCCYIYQORS-KEKPXRHTSA-N
XLogP2.98
TPSA149.45 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.66
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S,4S)-4-[3,4-bis(methoxymethoxy)phenyl]-3,4-bis(methoxymethoxy)butan-2-yl]-1,3,5-tris(methoxymethoxy)benzene
CID 89022664
(1R)-1-[3-methoxy-4-(methoxymethoxy)phenyl]ethanol
CID 65364454
(1S,2S)-3-[2,4-bis(methoxymethoxy)phenyl]-1-[4-(methoxymethoxy)phenyl]propane-1,2-diol
CID 10993232
(1R)-1-[3-methoxy-4-(methoxymethoxy)phenyl]prop-2-en-1-ol
CID 125478495
1-[2,4-dimethoxy-6-(methoxymethoxy)phenyl]ethanol
CID 150637393
1-(3,4-diethoxyphenyl)-2-ethoxybutan-1-ol
CID 116711202
2-ethoxy-4-methoxy-1-(methoxymethoxy)benzene
CID 118066872
(2,6-dimethoxyphenyl)-[2-(methoxymethoxy)phenyl]methanol
CID 101068033
[2,6-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-[4-(methoxymethoxy)-3-methylphenyl]methanol
CID 25149324
4-ethenyl-1,2-bis(methoxymethoxy)benzene
CID 57430947
3,4-bis(methoxymethoxy)benzoic acid
CID 10421835
1-[2,4,6-tris(methoxymethoxy)phenyl]ethanone
CID 10935461

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[3,4-bis(methoxymethoxy)phenyl]-2,3-bis(methoxymethoxy)-1-[2,4,6-tris(methoxymethoxy)phenyl]propan-1-ol?
The IUPAC name of (2S,3S)-3-[3,4-bis(methoxymethoxy)phenyl]-2,3-bis(methoxymethoxy)-1-[2,4,6-tris(methoxymethoxy)phenyl]propan-1-ol (CID 11433632) is (2S,3S)-3-[3,4-bis(methoxymethoxy)phenyl]-2,3-bis(methoxymethoxy)-1-[2,4,6-tris(methoxymethoxy)phenyl]propan-1-ol.
What is the SMILES notation for (2S,3S)-3-[3,4-bis(methoxymethoxy)phenyl]-2,3-bis(methoxymethoxy)-1-[2,4,6-tris(methoxymethoxy)phenyl]propan-1-ol?
The canonical SMILES for (2S,3S)-3-[3,4-bis(methoxymethoxy)phenyl]-2,3-bis(methoxymethoxy)-1-[2,4,6-tris(methoxymethoxy)phenyl]propan-1-ol is COCOc1cc(OCOC)c(C(O)[C@H](OCOC)[C@@H](OCOC)c2ccc(OCOC)c(OCOC)c2)c(OCOC)c1.
What is the InChIKey of (2S,3S)-3-[3,4-bis(methoxymethoxy)phenyl]-2,3-bis(methoxymethoxy)-1-[2,4,6-tris(methoxymethoxy)phenyl]propan-1-ol?
The InChIKey is WPTCNCCYIYQORS-KEKPXRHTSA-N. The full InChI is InChI=1S/C29H44O15/c1-31-13-38-21-11-24(41-16-34-4)26(25(12-21)42-17-35-5)27(30)29(44-19-37-7)28(43-18-36-6)20-8-9-22(39-14-32-2)23(10-20)40-15-33-3/h8-12,27-30H,13-19H2,1-7H3/t27?,28-,29-/m0/s1.
What are the key properties of (2S,3S)-3-[3,4-bis(methoxymethoxy)phenyl]-2,3-bis(methoxymethoxy)-1-[2,4,6-tris(methoxymethoxy)phenyl]propan-1-ol?
(2S,3S)-3-[3,4-bis(methoxymethoxy)phenyl]-2,3-bis(methoxymethoxy)-1-[2,4,6-tris(methoxymethoxy)phenyl]propan-1-ol has a molecular weight of 632.66 g/mol, XLogP of 2.98, 25 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[3,4-bis(methoxymethoxy)phenyl]-2,3-bis(methoxymethoxy)-1-[2,4,6-tris(methoxymethoxy)phenyl]propan-1-ol is sourced from PubChem (CID 11433632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).