(3aS,4S,7aR)-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-4-ol

C41H46N2O7 — CID 10394789

IUPAC(3aS,4S,7aR)-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-4-ol
SMILESO[C@H]1CCC[C@H]2OC(N[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)=N[C@@H]12
InChIInChI=1S/C41H46N2O7/c44-33-22-13-23-34-36(33)42-41(50-34)43-40-39(48-27-32-20-11-4-12-21-32)38(47-26-31-18-9-3-10-19-31)37(46-25-30-16-7-2-8-17-30)35(49-40)28-45-24-29-14-5-1-6-15-29/h1-12,14-21,33-40,44H,13,22-28H2,(H,42,43)/t33-,34+,35+,36-,37+,38-,39+,40-/m0/s1
InChIKeyIUJRSDJBBYKIKB-XJGQYLHMSA-N
MW678.83 g/mol
LogP5.94
Rot. Bonds14

About (3aS,4S,7aR)-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-4-ol

(3aS,4S,7aR)-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-4-ol (PubChem CID 10394789) has the molecular formula C41H46N2O7 and a molecular weight of 678.83 g/mol. Its IUPAC name is (3aS,4S,7aR)-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-4-ol.

Molecular Properties

Compound Name(3aS,4S,7aR)-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-4-ol
PubChem CID10394789
Molecular FormulaC41H46N2O7
Molecular Weight678.83 g/mol
Exact Mass678.33
IUPAC Name(3aS,4S,7aR)-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-4-ol
SMILESO[C@H]1CCC[C@H]2OC(N[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)=N[C@@H]12
InChIInChI=1S/C41H46N2O7/c44-33-22-13-23-34-36(33)42-41(50-34)43-40-39(48-27-32-20-11-4-12-21-32)38(47-26-31-18-9-3-10-19-31)37(46-25-30-16-7-2-8-17-30)35(49-40)28-45-24-29-14-5-1-6-15-29/h1-12,14-21,33-40,44H,13,22-28H2,(H,42,43)/t33-,34+,35+,36-,37+,38-,39+,40-/m0/s1
InChIKeyIUJRSDJBBYKIKB-XJGQYLHMSA-N
XLogP5.94
TPSA100.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.83
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3aS,4S,7aR)-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-4-ol with MolForge

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Related Compounds

(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
N-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 10627095
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
N-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzamide
CID 132990345
(2S,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]oxan-3-ol
CID 101252030
1-benzyl-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]urea
CID 102255225
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclopentan-1-one
CID 165344540

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-4-ol?
The IUPAC name of (3aS,4S,7aR)-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-4-ol (CID 10394789) is (3aS,4S,7aR)-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-4-ol.
What is the SMILES notation for (3aS,4S,7aR)-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-4-ol?
The canonical SMILES for (3aS,4S,7aR)-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-4-ol is O[C@H]1CCC[C@H]2OC(N[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)=N[C@@H]12.
What is the InChIKey of (3aS,4S,7aR)-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-4-ol?
The InChIKey is IUJRSDJBBYKIKB-XJGQYLHMSA-N. The full InChI is InChI=1S/C41H46N2O7/c44-33-22-13-23-34-36(33)42-41(50-34)43-40-39(48-27-32-20-11-4-12-21-32)38(47-26-31-18-9-3-10-19-31)37(46-25-30-16-7-2-8-17-30)35(49-40)28-45-24-29-14-5-1-6-15-29/h1-12,14-21,33-40,44H,13,22-28H2,(H,42,43)/t33-,34+,35+,36-,37+,38-,39+,40-/m0/s1.
What are the key properties of (3aS,4S,7aR)-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-4-ol?
(3aS,4S,7aR)-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-4-ol has a molecular weight of 678.83 g/mol, XLogP of 5.94, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-4-ol is sourced from PubChem (CID 10394789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).