(2R,3R)-1,4-bis[3-bromo-5-tert-butyl-2-(ethoxymethoxy)phenyl]butane-2,3-diol

C30H44Br2O6 — CID 164911977

IUPAC(2R,3R)-1,4-bis[3-bromo-5-tert-butyl-2-(ethoxymethoxy)phenyl]butane-2,3-diol
SMILESCCOCOc1c(Br)cc(C(C)(C)C)cc1C[C@@H](O)[C@H](O)Cc1cc(C(C)(C)C)cc(Br)c1OCOCC
InChIInChI=1S/C30H44Br2O6/c1-9-35-17-37-27-19(11-21(15-23(27)31)29(3,4)5)13-25(33)26(34)14-20-12-22(30(6,7)8)16-24(32)28(20)38-18-36-10-2/h11-12,15-16,25-26,33-34H,9-10,13-14,17-18H2,1-8H3/t25-,26-/m1/s1
InChIKeyQIGPQASDFXBPSM-CLJLJLNGSA-N
MW660.48 g/mol
LogP7.06
Rot. Bonds13

About (2R,3R)-1,4-bis[3-bromo-5-tert-butyl-2-(ethoxymethoxy)phenyl]butane-2,3-diol

(2R,3R)-1,4-bis[3-bromo-5-tert-butyl-2-(ethoxymethoxy)phenyl]butane-2,3-diol (PubChem CID 164911977) has the molecular formula C30H44Br2O6 and a molecular weight of 660.48 g/mol. Its IUPAC name is (2R,3R)-1,4-bis[3-bromo-5-tert-butyl-2-(ethoxymethoxy)phenyl]butane-2,3-diol.

Molecular Properties

Compound Name(2R,3R)-1,4-bis[3-bromo-5-tert-butyl-2-(ethoxymethoxy)phenyl]butane-2,3-diol
PubChem CID164911977
Molecular FormulaC30H44Br2O6
Molecular Weight660.48 g/mol
Exact Mass658.15
IUPAC Name(2R,3R)-1,4-bis[3-bromo-5-tert-butyl-2-(ethoxymethoxy)phenyl]butane-2,3-diol
SMILESCCOCOc1c(Br)cc(C(C)(C)C)cc1C[C@@H](O)[C@H](O)Cc1cc(C(C)(C)C)cc(Br)c1OCOCC
InChIInChI=1S/C30H44Br2O6/c1-9-35-17-37-27-19(11-21(15-23(27)31)29(3,4)5)13-25(33)26(34)14-20-12-22(30(6,7)8)16-24(32)28(20)38-18-36-10-2/h11-12,15-16,25-26,33-34H,9-10,13-14,17-18H2,1-8H3/t25-,26-/m1/s1
InChIKeyQIGPQASDFXBPSM-CLJLJLNGSA-N
XLogP7.06
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.48
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1,4-bis[3-bromo-5-tert-butyl-2-(ethoxymethoxy)phenyl]butane-2,3-diol?
The IUPAC name of (2R,3R)-1,4-bis[3-bromo-5-tert-butyl-2-(ethoxymethoxy)phenyl]butane-2,3-diol (CID 164911977) is (2R,3R)-1,4-bis[3-bromo-5-tert-butyl-2-(ethoxymethoxy)phenyl]butane-2,3-diol.
What is the SMILES notation for (2R,3R)-1,4-bis[3-bromo-5-tert-butyl-2-(ethoxymethoxy)phenyl]butane-2,3-diol?
The canonical SMILES for (2R,3R)-1,4-bis[3-bromo-5-tert-butyl-2-(ethoxymethoxy)phenyl]butane-2,3-diol is CCOCOc1c(Br)cc(C(C)(C)C)cc1C[C@@H](O)[C@H](O)Cc1cc(C(C)(C)C)cc(Br)c1OCOCC.
What is the InChIKey of (2R,3R)-1,4-bis[3-bromo-5-tert-butyl-2-(ethoxymethoxy)phenyl]butane-2,3-diol?
The InChIKey is QIGPQASDFXBPSM-CLJLJLNGSA-N. The full InChI is InChI=1S/C30H44Br2O6/c1-9-35-17-37-27-19(11-21(15-23(27)31)29(3,4)5)13-25(33)26(34)14-20-12-22(30(6,7)8)16-24(32)28(20)38-18-36-10-2/h11-12,15-16,25-26,33-34H,9-10,13-14,17-18H2,1-8H3/t25-,26-/m1/s1.
What are the key properties of (2R,3R)-1,4-bis[3-bromo-5-tert-butyl-2-(ethoxymethoxy)phenyl]butane-2,3-diol?
(2R,3R)-1,4-bis[3-bromo-5-tert-butyl-2-(ethoxymethoxy)phenyl]butane-2,3-diol has a molecular weight of 660.48 g/mol, XLogP of 7.06, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1,4-bis[3-bromo-5-tert-butyl-2-(ethoxymethoxy)phenyl]butane-2,3-diol is sourced from PubChem (CID 164911977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).