(2R,3S,4R,5R)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexan-1-one

C39H46N2O6 — CID 134948877

IUPAC(2R,3S,4R,5R)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexan-1-one
SMILESCN1CCN(C(=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)COCc2ccccc2)CC1
InChIInChI=1S/C39H46N2O6/c1-40-22-24-41(25-23-40)39(43)38(47-29-34-20-12-5-13-21-34)37(46-28-33-18-10-4-11-19-33)36(45-27-32-16-8-3-9-17-32)35(42)30-44-26-31-14-6-2-7-15-31/h2-21,35-38,42H,22-30H2,1H3/t35-,36-,37+,38-/m1/s1
InChIKeyBEPSTJRVNVAQSO-UXWDSZNOSA-N
MW638.81 g/mol
LogP5.09
Rot. Bonds17

About (2R,3S,4R,5R)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexan-1-one

(2R,3S,4R,5R)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexan-1-one (PubChem CID 134948877) has the molecular formula C39H46N2O6 and a molecular weight of 638.81 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexan-1-one.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexan-1-one
PubChem CID134948877
Molecular FormulaC39H46N2O6
Molecular Weight638.81 g/mol
Exact Mass638.34
IUPAC Name(2R,3S,4R,5R)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexan-1-one
SMILESCN1CCN(C(=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)COCc2ccccc2)CC1
InChIInChI=1S/C39H46N2O6/c1-40-22-24-41(25-23-40)39(43)38(47-29-34-20-12-5-13-21-34)37(46-28-33-18-10-4-11-19-33)36(45-27-32-16-8-3-9-17-32)35(42)30-44-26-31-14-6-2-7-15-31/h2-21,35-38,42H,22-30H2,1H3/t35-,36-,37+,38-/m1/s1
InChIKeyBEPSTJRVNVAQSO-UXWDSZNOSA-N
XLogP5.09
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexan-1-one?
The IUPAC name of (2R,3S,4R,5R)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexan-1-one (CID 134948877) is (2R,3S,4R,5R)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexan-1-one.
What is the SMILES notation for (2R,3S,4R,5R)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexan-1-one?
The canonical SMILES for (2R,3S,4R,5R)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexan-1-one is CN1CCN(C(=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)COCc2ccccc2)CC1.
What is the InChIKey of (2R,3S,4R,5R)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexan-1-one?
The InChIKey is BEPSTJRVNVAQSO-UXWDSZNOSA-N. The full InChI is InChI=1S/C39H46N2O6/c1-40-22-24-41(25-23-40)39(43)38(47-29-34-20-12-5-13-21-34)37(46-28-33-18-10-4-11-19-33)36(45-27-32-16-8-3-9-17-32)35(42)30-44-26-31-14-6-2-7-15-31/h2-21,35-38,42H,22-30H2,1H3/t35-,36-,37+,38-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexan-1-one?
(2R,3S,4R,5R)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexan-1-one has a molecular weight of 638.81 g/mol, XLogP of 5.09, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4,6-tetrakis(phenylmethoxy)hexan-1-one is sourced from PubChem (CID 134948877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).