(4S)-6-[(1S,2R)-1-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-methoxypropan-2-yl]-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-1,3-oxazinan-2-one

C23H35ClN2O6 — CID 174326842

IUPAC(4S)-6-[(1S,2R)-1-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-methoxypropan-2-yl]-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-1,3-oxazinan-2-one
SMILESC=C/C=C/[C@@H](OC)[C@@]1(O)CC([C@@H](C)[C@H](OC)N(C)/C(C=C)=C(Cl)/C(=C\C)OC)OC(=O)N1
InChIInChI=1S/C23H35ClN2O6/c1-9-12-13-19(30-7)23(28)14-18(32-22(27)25-23)15(4)21(31-8)26(5)16(10-2)20(24)17(11-3)29-6/h9-13,15,18-19,21,28H,1-2,14H2,3-8H3,(H,25,27)/b13-12+,17-11+,20-16-/t15-,18?,19-,21+,23+/m1/s1
InChIKeyMWDSDBNNZQYZGV-VJCYJJIUSA-N
MW470.99 g/mol
LogP3.66
Rot. Bonds12

About (4S)-6-[(1S,2R)-1-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-methoxypropan-2-yl]-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-1,3-oxazinan-2-one

(4S)-6-[(1S,2R)-1-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-methoxypropan-2-yl]-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-1,3-oxazinan-2-one (PubChem CID 174326842) has the molecular formula C23H35ClN2O6 and a molecular weight of 470.99 g/mol. Its IUPAC name is (4S)-6-[(1S,2R)-1-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-methoxypropan-2-yl]-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-6-[(1S,2R)-1-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-methoxypropan-2-yl]-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-1,3-oxazinan-2-one
PubChem CID174326842
Molecular FormulaC23H35ClN2O6
Molecular Weight470.99 g/mol
Exact Mass470.22
IUPAC Name(4S)-6-[(1S,2R)-1-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-methoxypropan-2-yl]-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-1,3-oxazinan-2-one
SMILESC=C/C=C/[C@@H](OC)[C@@]1(O)CC([C@@H](C)[C@H](OC)N(C)/C(C=C)=C(Cl)/C(=C\C)OC)OC(=O)N1
InChIInChI=1S/C23H35ClN2O6/c1-9-12-13-19(30-7)23(28)14-18(32-22(27)25-23)15(4)21(31-8)26(5)16(10-2)20(24)17(11-3)29-6/h9-13,15,18-19,21,28H,1-2,14H2,3-8H3,(H,25,27)/b13-12+,17-11+,20-16-/t15-,18?,19-,21+,23+/m1/s1
InChIKeyMWDSDBNNZQYZGV-VJCYJJIUSA-N
XLogP3.66
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S)-6-[(1S,2R)-1-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-methoxypropan-2-yl]-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-1,3-oxazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-[(1S,2R)-1-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-methoxypropan-2-yl]-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-1,3-oxazinan-2-one?
The IUPAC name of (4S)-6-[(1S,2R)-1-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-methoxypropan-2-yl]-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-1,3-oxazinan-2-one (CID 174326842) is (4S)-6-[(1S,2R)-1-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-methoxypropan-2-yl]-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-6-[(1S,2R)-1-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-methoxypropan-2-yl]-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-6-[(1S,2R)-1-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-methoxypropan-2-yl]-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-1,3-oxazinan-2-one is C=C/C=C/[C@@H](OC)[C@@]1(O)CC([C@@H](C)[C@H](OC)N(C)/C(C=C)=C(Cl)/C(=C\C)OC)OC(=O)N1.
What is the InChIKey of (4S)-6-[(1S,2R)-1-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-methoxypropan-2-yl]-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-1,3-oxazinan-2-one?
The InChIKey is MWDSDBNNZQYZGV-VJCYJJIUSA-N. The full InChI is InChI=1S/C23H35ClN2O6/c1-9-12-13-19(30-7)23(28)14-18(32-22(27)25-23)15(4)21(31-8)26(5)16(10-2)20(24)17(11-3)29-6/h9-13,15,18-19,21,28H,1-2,14H2,3-8H3,(H,25,27)/b13-12+,17-11+,20-16-/t15-,18?,19-,21+,23+/m1/s1.
What are the key properties of (4S)-6-[(1S,2R)-1-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-methoxypropan-2-yl]-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-1,3-oxazinan-2-one?
(4S)-6-[(1S,2R)-1-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-methoxypropan-2-yl]-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-1,3-oxazinan-2-one has a molecular weight of 470.99 g/mol, XLogP of 3.66, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[(1S,2R)-1-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-methoxypropan-2-yl]-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 174326842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).