(2R,3S,4S)-4-[(4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)butan-1-one

C43H52N2O7 — CID 126582620

IUPAC(2R,3S,4S)-4-[(4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)butan-1-one
SMILESCN1CCN(C(=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@]2(COCc3ccccc3)COC(C)(C)O2)CC1
InChIInChI=1S/C43H52N2O7/c1-42(2)51-33-43(52-42,32-47-28-34-16-8-4-9-17-34)40(50-31-37-22-14-7-15-23-37)38(48-29-35-18-10-5-11-19-35)39(49-30-36-20-12-6-13-21-36)41(46)45-26-24-44(3)25-27-45/h4-23,38-40H,24-33H2,1-3H3/t38-,39-,40+,43-/m1/s1
InChIKeyLYRPWVSAVZDOSZ-ATYYCYAHSA-N
MW708.90 g/mol
LogP6.26
Rot. Bonds17

About (2R,3S,4S)-4-[(4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)butan-1-one

(2R,3S,4S)-4-[(4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)butan-1-one (PubChem CID 126582620) has the molecular formula C43H52N2O7 and a molecular weight of 708.90 g/mol. Its IUPAC name is (2R,3S,4S)-4-[(4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)butan-1-one.

Molecular Properties

Compound Name(2R,3S,4S)-4-[(4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)butan-1-one
PubChem CID126582620
Molecular FormulaC43H52N2O7
Molecular Weight708.90 g/mol
Exact Mass708.38
IUPAC Name(2R,3S,4S)-4-[(4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)butan-1-one
SMILESCN1CCN(C(=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@]2(COCc3ccccc3)COC(C)(C)O2)CC1
InChIInChI=1S/C43H52N2O7/c1-42(2)51-33-43(52-42,32-47-28-34-16-8-4-9-17-34)40(50-31-37-22-14-7-15-23-37)38(48-29-35-18-10-5-11-19-35)39(49-30-36-20-12-6-13-21-36)41(46)45-26-24-44(3)25-27-45/h4-23,38-40H,24-33H2,1-3H3/t38-,39-,40+,43-/m1/s1
InChIKeyLYRPWVSAVZDOSZ-ATYYCYAHSA-N
XLogP6.26
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.90
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4S)-4-[(4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-[(4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)butan-1-one?
The IUPAC name of (2R,3S,4S)-4-[(4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)butan-1-one (CID 126582620) is (2R,3S,4S)-4-[(4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)butan-1-one.
What is the SMILES notation for (2R,3S,4S)-4-[(4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)butan-1-one?
The canonical SMILES for (2R,3S,4S)-4-[(4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)butan-1-one is CN1CCN(C(=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@]2(COCc3ccccc3)COC(C)(C)O2)CC1.
What is the InChIKey of (2R,3S,4S)-4-[(4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)butan-1-one?
The InChIKey is LYRPWVSAVZDOSZ-ATYYCYAHSA-N. The full InChI is InChI=1S/C43H52N2O7/c1-42(2)51-33-43(52-42,32-47-28-34-16-8-4-9-17-34)40(50-31-37-22-14-7-15-23-37)38(48-29-35-18-10-5-11-19-35)39(49-30-36-20-12-6-13-21-36)41(46)45-26-24-44(3)25-27-45/h4-23,38-40H,24-33H2,1-3H3/t38-,39-,40+,43-/m1/s1.
What are the key properties of (2R,3S,4S)-4-[(4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)butan-1-one?
(2R,3S,4S)-4-[(4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)butan-1-one has a molecular weight of 708.90 g/mol, XLogP of 6.26, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-[(4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)butan-1-one is sourced from PubChem (CID 126582620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).