(2R,3R,4R,5S,6E)-6-(butoxymethoxyimino)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol

C39H47NO7 — CID 134871168

IUPAC(2R,3R,4R,5S,6E)-6-(butoxymethoxyimino)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol
SMILESCCCCOCO/N=C/[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C39H47NO7/c1-2-3-24-42-31-47-40-25-37(44-27-33-18-10-5-11-19-33)39(46-29-35-22-14-7-15-23-35)38(45-28-34-20-12-6-13-21-34)36(41)30-43-26-32-16-8-4-9-17-32/h4-23,25,36-39,41H,2-3,24,26-31H2,1H3/b40-25+/t36-,37+,38-,39-/m1/s1
InChIKeyCEILPJKHONAMSX-NNUXZJFHSA-N
MW641.80 g/mol
LogP7.10
Rot. Bonds23

About (2R,3R,4R,5S,6E)-6-(butoxymethoxyimino)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol

(2R,3R,4R,5S,6E)-6-(butoxymethoxyimino)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol (PubChem CID 134871168) has the molecular formula C39H47NO7 and a molecular weight of 641.80 g/mol. Its IUPAC name is (2R,3R,4R,5S,6E)-6-(butoxymethoxyimino)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6E)-6-(butoxymethoxyimino)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol
PubChem CID134871168
Molecular FormulaC39H47NO7
Molecular Weight641.80 g/mol
Exact Mass641.34
IUPAC Name(2R,3R,4R,5S,6E)-6-(butoxymethoxyimino)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol
SMILESCCCCOCO/N=C/[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C39H47NO7/c1-2-3-24-42-31-47-40-25-37(44-27-33-18-10-5-11-19-33)39(46-29-35-22-14-7-15-23-35)38(45-28-34-20-12-6-13-21-34)36(41)30-43-26-32-16-8-4-9-17-32/h4-23,25,36-39,41H,2-3,24,26-31H2,1H3/b40-25+/t36-,37+,38-,39-/m1/s1
InChIKeyCEILPJKHONAMSX-NNUXZJFHSA-N
XLogP7.10
TPSA87.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6E)-6-(butoxymethoxyimino)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol?
The IUPAC name of (2R,3R,4R,5S,6E)-6-(butoxymethoxyimino)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol (CID 134871168) is (2R,3R,4R,5S,6E)-6-(butoxymethoxyimino)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol.
What is the SMILES notation for (2R,3R,4R,5S,6E)-6-(butoxymethoxyimino)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol?
The canonical SMILES for (2R,3R,4R,5S,6E)-6-(butoxymethoxyimino)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol is CCCCOCO/N=C/[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)COCc1ccccc1.
What is the InChIKey of (2R,3R,4R,5S,6E)-6-(butoxymethoxyimino)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol?
The InChIKey is CEILPJKHONAMSX-NNUXZJFHSA-N. The full InChI is InChI=1S/C39H47NO7/c1-2-3-24-42-31-47-40-25-37(44-27-33-18-10-5-11-19-33)39(46-29-35-22-14-7-15-23-35)38(45-28-34-20-12-6-13-21-34)36(41)30-43-26-32-16-8-4-9-17-32/h4-23,25,36-39,41H,2-3,24,26-31H2,1H3/b40-25+/t36-,37+,38-,39-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6E)-6-(butoxymethoxyimino)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol?
(2R,3R,4R,5S,6E)-6-(butoxymethoxyimino)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol has a molecular weight of 641.80 g/mol, XLogP of 7.10, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6E)-6-(butoxymethoxyimino)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-ol is sourced from PubChem (CID 134871168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).