bis((4aS)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine);(4aR)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine;(4aR)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene

C45H53N3O8 — CID 164976071

IUPACbis((4aS)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine);(4aR)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine;(4aR)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene
SMILESc1ccc2c(c1)OC[C@@H]1NCCOC21.c1ccc2c(c1)OC[C@@H]1NCCOC21.c1ccc2c(c1)OC[C@H]1CCCOC21.c1ccc2c(c1)OC[C@H]1NCCOC21
InChIInChI=1S/C12H14O2.3C11H13NO2/c1-2-6-11-10(5-1)12-9(8-14-11)4-3-7-13-12;3*1-2-4-10-8(3-1)11-9(7-14-10)12-5-6-13-11/h1-2,5-6,9,12H,3-4,7-8H2;3*1-4,9,11-12H,5-7H2/t9-,12?;3*9-,11?/m1100/s1
InChIKeyDUJKBOUWOVCOIM-SDNXUJIVSA-N
MW763.93 g/mol
LogP5.87
Rot. Bonds

About bis((4aS)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine);(4aR)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine;(4aR)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene

bis((4aS)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine);(4aR)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine;(4aR)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene (PubChem CID 164976071) has the molecular formula C45H53N3O8 and a molecular weight of 763.93 g/mol. Its IUPAC name is bis((4aS)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine);(4aR)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine;(4aR)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene.

Molecular Properties

Compound Namebis((4aS)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine);(4aR)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine;(4aR)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene
PubChem CID164976071
Molecular FormulaC45H53N3O8
Molecular Weight763.93 g/mol
Exact Mass763.38
IUPAC Namebis((4aS)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine);(4aR)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine;(4aR)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene
SMILESc1ccc2c(c1)OC[C@@H]1NCCOC21.c1ccc2c(c1)OC[C@@H]1NCCOC21.c1ccc2c(c1)OC[C@H]1CCCOC21.c1ccc2c(c1)OC[C@H]1NCCOC21
InChIInChI=1S/C12H14O2.3C11H13NO2/c1-2-6-11-10(5-1)12-9(8-14-11)4-3-7-13-12;3*1-2-4-10-8(3-1)11-9(7-14-10)12-5-6-13-11/h1-2,5-6,9,12H,3-4,7-8H2;3*1-4,9,11-12H,5-7H2/t9-,12?;3*9-,11?/m1100/s1
InChIKeyDUJKBOUWOVCOIM-SDNXUJIVSA-N
XLogP5.87
TPSA109.93 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.93
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze bis((4aS)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine);(4aR)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine;(4aR)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene with MolForge

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Related Compounds

5-cyclopentyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 83705398
spiro[4,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazine-3,1'-cyclopentane]
CID 62517000
(4aS,7aS)-6-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682874
(2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine
CID 122456694
3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,4]benzoxazin-7-ol
CID 84673246
3,3-diethyl-4,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazine
CID 62519492
(4aR,10bS)-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-c]pyridine;hydrochloride
CID 175798216
(6aR,13bS)-6,6a,7,8,9,13b-hexahydrochromeno[4,3-a][3]benzazepine-11,12-diol
CID 53494976
(4aS,11bS)-9-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine
CID 70404368
1-(3,4-dihydro-2H-chromen-4-yl)-3-pyrrolidin-2-ylpiperidine
CID 60978283
10-methoxy-3,4,4a,5,6,11b-hexahydro-2H-[1]benzoxepino[5,4-b][1,4]oxazine;hydrochloride
CID 21296361
(2R,7R)-3,10,14,16-tetraoxa-6-azatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),11,13(17)-triene
CID 54290602

Frequently Asked Questions

What is the IUPAC name of bis((4aS)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine);(4aR)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine;(4aR)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene?
The IUPAC name of bis((4aS)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine);(4aR)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine;(4aR)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene (CID 164976071) is bis((4aS)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine);(4aR)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine;(4aR)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene.
What is the SMILES notation for bis((4aS)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine);(4aR)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine;(4aR)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene?
The canonical SMILES for bis((4aS)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine);(4aR)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine;(4aR)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene is c1ccc2c(c1)OC[C@@H]1NCCOC21.c1ccc2c(c1)OC[C@@H]1NCCOC21.c1ccc2c(c1)OC[C@H]1CCCOC21.c1ccc2c(c1)OC[C@H]1NCCOC21.
What is the InChIKey of bis((4aS)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine);(4aR)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine;(4aR)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene?
The InChIKey is DUJKBOUWOVCOIM-SDNXUJIVSA-N. The full InChI is InChI=1S/C12H14O2.3C11H13NO2/c1-2-6-11-10(5-1)12-9(8-14-11)4-3-7-13-12;3*1-2-4-10-8(3-1)11-9(7-14-10)12-5-6-13-11/h1-2,5-6,9,12H,3-4,7-8H2;3*1-4,9,11-12H,5-7H2/t9-,12?;3*9-,11?/m1100/s1.
What are the key properties of bis((4aS)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine);(4aR)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine;(4aR)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene?
bis((4aS)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine);(4aR)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine;(4aR)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene has a molecular weight of 763.93 g/mol, XLogP of 5.87, 0 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4aS)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine);(4aR)-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazine;(4aR)-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromene is sourced from PubChem (CID 164976071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).