(1R,2R)-3-(2,4-dibutoxy-6-hydroxyphenyl)-1-(3,4-dibutoxyphenyl)propane-1,2-diol

C31H48O7 — CID 70923087

IUPAC(1R,2R)-3-(2,4-dibutoxy-6-hydroxyphenyl)-1-(3,4-dibutoxyphenyl)propane-1,2-diol
SMILESCCCCOc1cc(O)c(C[C@@H](O)[C@H](O)c2ccc(OCCCC)c(OCCCC)c2)c(OCCCC)c1
InChIInChI=1S/C31H48O7/c1-5-9-15-35-24-20-26(32)25(29(21-24)37-17-11-7-3)22-27(33)31(34)23-13-14-28(36-16-10-6-2)30(19-23)38-18-12-8-4/h13-14,19-21,27,31-34H,5-12,15-18,22H2,1-4H3/t27-,31-/m1/s1
InChIKeyCYZKCFPVKVXMJH-DLFZDVPBSA-N
MW532.72 g/mol
LogP6.74
Rot. Bonds20

About (1R,2R)-3-(2,4-dibutoxy-6-hydroxyphenyl)-1-(3,4-dibutoxyphenyl)propane-1,2-diol

(1R,2R)-3-(2,4-dibutoxy-6-hydroxyphenyl)-1-(3,4-dibutoxyphenyl)propane-1,2-diol (PubChem CID 70923087) has the molecular formula C31H48O7 and a molecular weight of 532.72 g/mol. Its IUPAC name is (1R,2R)-3-(2,4-dibutoxy-6-hydroxyphenyl)-1-(3,4-dibutoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name(1R,2R)-3-(2,4-dibutoxy-6-hydroxyphenyl)-1-(3,4-dibutoxyphenyl)propane-1,2-diol
PubChem CID70923087
Molecular FormulaC31H48O7
Molecular Weight532.72 g/mol
Exact Mass532.34
IUPAC Name(1R,2R)-3-(2,4-dibutoxy-6-hydroxyphenyl)-1-(3,4-dibutoxyphenyl)propane-1,2-diol
SMILESCCCCOc1cc(O)c(C[C@@H](O)[C@H](O)c2ccc(OCCCC)c(OCCCC)c2)c(OCCCC)c1
InChIInChI=1S/C31H48O7/c1-5-9-15-35-24-20-26(32)25(29(21-24)37-17-11-7-3)22-27(33)31(34)23-13-14-28(36-16-10-6-2)30(19-23)38-18-12-8-4/h13-14,19-21,27,31-34H,5-12,15-18,22H2,1-4H3/t27-,31-/m1/s1
InChIKeyCYZKCFPVKVXMJH-DLFZDVPBSA-N
XLogP6.74
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.72
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R)-3-(2,4-dibutoxy-6-hydroxyphenyl)-1-(3,4-dibutoxyphenyl)propane-1,2-diol with MolForge

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Related Compounds

(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
CID 71251680
(2S,3R)-2-amino-3-(3,4-dibutoxyphenyl)-3-hydroxypropanoic acid
CID 118267847
bis(4-butoxy-3-methoxyphenyl)methanol
CID 71114416
1-(3,4-dipentoxyphenyl)pentan-1-ol
CID 54470953
1-(4-butoxy-3-ethoxyphenyl)butan-1-ol
CID 83952160
(1S)-1-(4-butoxy-3-methoxyphenyl)ethanol
CID 63364662
(1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)phenyl]-1-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]propane-1,2-diol
CID 71251677
1-(4-butoxyphenyl)-2-methylbutan-1-ol
CID 105116550
3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol
CID 171863308
2-(3,4-dipropoxyphenyl)pentan-3-ol
CID 79298154
1-(4-butoxyphenyl)propan-1-ol
CID 19979001
1-(3-butoxy-4-methoxyphenyl)butan-1-ol
CID 83951524

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-3-(2,4-dibutoxy-6-hydroxyphenyl)-1-(3,4-dibutoxyphenyl)propane-1,2-diol?
The IUPAC name of (1R,2R)-3-(2,4-dibutoxy-6-hydroxyphenyl)-1-(3,4-dibutoxyphenyl)propane-1,2-diol (CID 70923087) is (1R,2R)-3-(2,4-dibutoxy-6-hydroxyphenyl)-1-(3,4-dibutoxyphenyl)propane-1,2-diol.
What is the SMILES notation for (1R,2R)-3-(2,4-dibutoxy-6-hydroxyphenyl)-1-(3,4-dibutoxyphenyl)propane-1,2-diol?
The canonical SMILES for (1R,2R)-3-(2,4-dibutoxy-6-hydroxyphenyl)-1-(3,4-dibutoxyphenyl)propane-1,2-diol is CCCCOc1cc(O)c(C[C@@H](O)[C@H](O)c2ccc(OCCCC)c(OCCCC)c2)c(OCCCC)c1.
What is the InChIKey of (1R,2R)-3-(2,4-dibutoxy-6-hydroxyphenyl)-1-(3,4-dibutoxyphenyl)propane-1,2-diol?
The InChIKey is CYZKCFPVKVXMJH-DLFZDVPBSA-N. The full InChI is InChI=1S/C31H48O7/c1-5-9-15-35-24-20-26(32)25(29(21-24)37-17-11-7-3)22-27(33)31(34)23-13-14-28(36-16-10-6-2)30(19-23)38-18-12-8-4/h13-14,19-21,27,31-34H,5-12,15-18,22H2,1-4H3/t27-,31-/m1/s1.
What are the key properties of (1R,2R)-3-(2,4-dibutoxy-6-hydroxyphenyl)-1-(3,4-dibutoxyphenyl)propane-1,2-diol?
(1R,2R)-3-(2,4-dibutoxy-6-hydroxyphenyl)-1-(3,4-dibutoxyphenyl)propane-1,2-diol has a molecular weight of 532.72 g/mol, XLogP of 6.74, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-3-(2,4-dibutoxy-6-hydroxyphenyl)-1-(3,4-dibutoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 70923087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).