(1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine

C43H53NO8 — CID 134389557

IUPAC(1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine
SMILESCC[C@H]1OC(C)(C)O[C@H]1[C@@H](N)COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C43H53NO8/c1-4-36-38(52-43(2,3)51-36)35(44)29-49-42-41(48-28-34-23-15-8-16-24-34)40(47-27-33-21-13-7-14-22-33)39(46-26-32-19-11-6-12-20-32)37(50-42)30-45-25-31-17-9-5-10-18-31/h5-24,35-42H,4,25-30,44H2,1-3H3/t35-,36+,37?,38-,39?,40?,41?,42?/m0/s1
InChIKeyMHEKMIZHOUQLNX-TVOAJWPQSA-N
MW711.90 g/mol
LogP6.96
Rot. Bonds18

About (1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine

(1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine (PubChem CID 134389557) has the molecular formula C43H53NO8 and a molecular weight of 711.90 g/mol. Its IUPAC name is (1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine.

Molecular Properties

Compound Name(1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine
PubChem CID134389557
Molecular FormulaC43H53NO8
Molecular Weight711.90 g/mol
Exact Mass711.38
IUPAC Name(1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine
SMILESCC[C@H]1OC(C)(C)O[C@H]1[C@@H](N)COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C43H53NO8/c1-4-36-38(52-43(2,3)51-36)35(44)29-49-42-41(48-28-34-23-15-8-16-24-34)40(47-27-33-21-13-7-14-22-33)39(46-26-32-19-11-6-12-20-32)37(50-42)30-45-25-31-17-9-5-10-18-31/h5-24,35-42H,4,25-30,44H2,1-3H3/t35-,36+,37?,38-,39?,40?,41?,42?/m0/s1
InChIKeyMHEKMIZHOUQLNX-TVOAJWPQSA-N
XLogP6.96
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.90
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine with MolForge

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Related Compounds

[(4R,5S)-2,2-dimethyl-5-[(1S)-1-(methylideneamino)-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]-1,3-dioxolan-4-yl]methanol
CID 149081212
1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol
CID 59819467
2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 91344789
1-[(1S)-1-[(4S,5R)-5-(cyclopentylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]aziridine
CID 134389571
(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-pent-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol
CID 25139297
(2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(2-butoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25139854
(2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(dodecoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25139986
3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[2-[(5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethoxy]oxane
CID 134389486
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
1-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-1-amine
CID 70142201
(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol
CID 25138429
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine?
The IUPAC name of (1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine (CID 134389557) is (1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine.
What is the SMILES notation for (1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine?
The canonical SMILES for (1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine is CC[C@H]1OC(C)(C)O[C@H]1[C@@H](N)COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of (1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine?
The InChIKey is MHEKMIZHOUQLNX-TVOAJWPQSA-N. The full InChI is InChI=1S/C43H53NO8/c1-4-36-38(52-43(2,3)51-36)35(44)29-49-42-41(48-28-34-23-15-8-16-24-34)40(47-27-33-21-13-7-14-22-33)39(46-26-32-19-11-6-12-20-32)37(50-42)30-45-25-31-17-9-5-10-18-31/h5-24,35-42H,4,25-30,44H2,1-3H3/t35-,36+,37?,38-,39?,40?,41?,42?/m0/s1.
What are the key properties of (1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine?
(1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine has a molecular weight of 711.90 g/mol, XLogP of 6.96, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine is sourced from PubChem (CID 134389557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).