(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol

C30H30O7 — CID 71251680

IUPAC(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
SMILESCOc1cc([C@H](O)[C@@H](O)Cc2c(O)cc(OCc3ccccc3)cc2OCc2ccccc2)ccc1O
InChIInChI=1S/C30H30O7/c1-35-29-14-22(12-13-25(29)31)30(34)27(33)17-24-26(32)15-23(36-18-20-8-4-2-5-9-20)16-28(24)37-19-21-10-6-3-7-11-21/h2-16,27,30-34H,17-19H2,1H3/t27-,30-/m0/s1
InChIKeyAFJBUPNLMHIZLC-FIBWVYCGSA-N
MW502.56 g/mol
LogP4.90
Rot. Bonds11

About (1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol

(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol (PubChem CID 71251680) has the molecular formula C30H30O7 and a molecular weight of 502.56 g/mol. Its IUPAC name is (1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
PubChem CID71251680
Molecular FormulaC30H30O7
Molecular Weight502.56 g/mol
Exact Mass502.20
IUPAC Name(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
SMILESCOc1cc([C@H](O)[C@@H](O)Cc2c(O)cc(OCc3ccccc3)cc2OCc2ccccc2)ccc1O
InChIInChI=1S/C30H30O7/c1-35-29-14-22(12-13-25(29)31)30(34)27(33)17-24-26(32)15-23(36-18-20-8-4-2-5-9-20)16-28(24)37-19-21-10-6-3-7-11-21/h2-16,27,30-34H,17-19H2,1H3/t27-,30-/m0/s1
InChIKeyAFJBUPNLMHIZLC-FIBWVYCGSA-N
XLogP4.90
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 11478558
(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
3-chloro-1-(4-hydroxy-3-phenylmethoxyphenyl)propane-1,2-diol
CID 171863217
(1S,2S)-3-[2-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-6-phenylmethoxyphenyl]-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
CID 102101367
3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
CID 170829202
(1R,2R)-3-(2,4-dibutoxy-6-hydroxyphenyl)-1-(3,4-dibutoxyphenyl)propane-1,2-diol
CID 70923087
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 63364701
4-butan-2-yl-2-phenylmethoxyphenol
CID 58776827
1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873963
2-hydroxy-6-methoxy-4-phenylmethoxybenzaldehyde
CID 90458250
(1R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 56838657
2-methoxy-4,6-bis(phenylmethoxy)benzaldehyde
CID 10980954

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol?
The IUPAC name of (1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol (CID 71251680) is (1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol.
What is the SMILES notation for (1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol?
The canonical SMILES for (1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol is COc1cc([C@H](O)[C@@H](O)Cc2c(O)cc(OCc3ccccc3)cc2OCc2ccccc2)ccc1O.
What is the InChIKey of (1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol?
The InChIKey is AFJBUPNLMHIZLC-FIBWVYCGSA-N. The full InChI is InChI=1S/C30H30O7/c1-35-29-14-22(12-13-25(29)31)30(34)27(33)17-24-26(32)15-23(36-18-20-8-4-2-5-9-20)16-28(24)37-19-21-10-6-3-7-11-21/h2-16,27,30-34H,17-19H2,1H3/t27-,30-/m0/s1.
What are the key properties of (1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol?
(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol has a molecular weight of 502.56 g/mol, XLogP of 4.90, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 71251680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).