(4S)-4-[(3S)-2-benzyl-4,4-dimethoxyoxazinan-3-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol

C38H45NO7 — CID 134843173

IUPAC(4S)-4-[(3S)-2-benzyl-4,4-dimethoxyoxazinan-3-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol
SMILESCOC1(OC)CCON(Cc2ccccc2)[C@H]1[C@H](OCc1ccccc1)C(OCc1ccccc1)C(CO)OCc1ccccc1
InChIInChI=1S/C38H45NO7/c1-41-38(42-2)23-24-46-39(25-30-15-7-3-8-16-30)37(38)36(45-29-33-21-13-6-14-22-33)35(44-28-32-19-11-5-12-20-32)34(26-40)43-27-31-17-9-4-10-18-31/h3-22,34-37,40H,23-29H2,1-2H3/t34?,35?,36-,37+/m1/s1
InChIKeyZGKPDLSRJGTZKZ-NBASHWNPSA-N
MW627.78 g/mol
LogP5.93
Rot. Bonds17

About (4S)-4-[(3S)-2-benzyl-4,4-dimethoxyoxazinan-3-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol

(4S)-4-[(3S)-2-benzyl-4,4-dimethoxyoxazinan-3-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol (PubChem CID 134843173) has the molecular formula C38H45NO7 and a molecular weight of 627.78 g/mol. Its IUPAC name is (4S)-4-[(3S)-2-benzyl-4,4-dimethoxyoxazinan-3-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol.

Molecular Properties

Compound Name(4S)-4-[(3S)-2-benzyl-4,4-dimethoxyoxazinan-3-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol
PubChem CID134843173
Molecular FormulaC38H45NO7
Molecular Weight627.78 g/mol
Exact Mass627.32
IUPAC Name(4S)-4-[(3S)-2-benzyl-4,4-dimethoxyoxazinan-3-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol
SMILESCOC1(OC)CCON(Cc2ccccc2)[C@H]1[C@H](OCc1ccccc1)C(OCc1ccccc1)C(CO)OCc1ccccc1
InChIInChI=1S/C38H45NO7/c1-41-38(42-2)23-24-46-39(25-30-15-7-3-8-16-30)37(38)36(45-29-33-21-13-6-14-22-33)35(44-28-32-19-11-5-12-20-32)34(26-40)43-27-31-17-9-4-10-18-31/h3-22,34-37,40H,23-29H2,1-2H3/t34?,35?,36-,37+/m1/s1
InChIKeyZGKPDLSRJGTZKZ-NBASHWNPSA-N
XLogP5.93
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.78
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S)-4-[(3S)-2-benzyl-4,4-dimethoxyoxazinan-3-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol with MolForge

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Related Compounds

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(2R,3S,4S)-3,4,5-Tris(benzyloxy)-2-(((R)-1-phenylethyl)amino)pentan-1-ol
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(3S,4S,5R,6R,7R)-1-benzyl-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol
CID 101881806
[(2R,3S,4R,5R,6R)-1-benzyl-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methyl acetate
CID 140255140
(6S,7R,8S)-5-benzyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.2]octane
CID 391868
[(2R,3R,4R,5S)-1-[2-(3,4-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol
CID 155286656
[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methanol
CID 155721013
1-[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol
CID 155721021
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CID 155721064
(2R,3'R,4'S,4aR,5'R,6R,6'R,7R,8R,8aS)-N,N-dibenzyl-3',4',5',6,8-pentakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]-7-amine
CID 10677610
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CID 11006032

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3S)-2-benzyl-4,4-dimethoxyoxazinan-3-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol?
The IUPAC name of (4S)-4-[(3S)-2-benzyl-4,4-dimethoxyoxazinan-3-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol (CID 134843173) is (4S)-4-[(3S)-2-benzyl-4,4-dimethoxyoxazinan-3-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol.
What is the SMILES notation for (4S)-4-[(3S)-2-benzyl-4,4-dimethoxyoxazinan-3-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol?
The canonical SMILES for (4S)-4-[(3S)-2-benzyl-4,4-dimethoxyoxazinan-3-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol is COC1(OC)CCON(Cc2ccccc2)[C@H]1[C@H](OCc1ccccc1)C(OCc1ccccc1)C(CO)OCc1ccccc1.
What is the InChIKey of (4S)-4-[(3S)-2-benzyl-4,4-dimethoxyoxazinan-3-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol?
The InChIKey is ZGKPDLSRJGTZKZ-NBASHWNPSA-N. The full InChI is InChI=1S/C38H45NO7/c1-41-38(42-2)23-24-46-39(25-30-15-7-3-8-16-30)37(38)36(45-29-33-21-13-6-14-22-33)35(44-28-32-19-11-5-12-20-32)34(26-40)43-27-31-17-9-4-10-18-31/h3-22,34-37,40H,23-29H2,1-2H3/t34?,35?,36-,37+/m1/s1.
What are the key properties of (4S)-4-[(3S)-2-benzyl-4,4-dimethoxyoxazinan-3-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol?
(4S)-4-[(3S)-2-benzyl-4,4-dimethoxyoxazinan-3-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol has a molecular weight of 627.78 g/mol, XLogP of 5.93, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3S)-2-benzyl-4,4-dimethoxyoxazinan-3-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol is sourced from PubChem (CID 134843173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).