[(4S,5R,7aS)-2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate;[(3R,4S,6R)-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(6-hydroxyhexoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;6-phenylmethoxyhexan-1-ol;[(3R,4S,6R)-3,4,5-trimethyl-6-(6-phenylmethoxyhexoxy)oxan-2-yl]methyl acetate

C93H160N3O21P — CID 158170506

About [(4S,5R,7aS)-2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate;[(3R,4S,6R)-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(6-hydroxyhexoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;6-phenylmethoxyhexan-1-ol;[(3R,4S,6R)-3,4,5-trimethyl-6-(6-phenylmethoxyhexoxy)oxan-2-yl]methyl acetate

[(4S,5R,7aS)-2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate;[(3R,4S,6R)-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(6-hydroxyhexoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;6-phenylmethoxyhexan-1-ol;[(3R,4S,6R)-3,4,5-trimethyl-6-(6-phenylmethoxyhexoxy)oxan-2-yl]methyl acetate (PubChem CID 158170506) has the molecular formula C93H160N3O21P and a molecular weight of 1687.28 g/mol. Its IUPAC name is [(4S,5R,7aS)-2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate;[(3R,4S,6R)-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(6-hydroxyhexoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;6-phenylmethoxyhexan-1-ol;[(3R,4S,6R)-3,4,5-trimethyl-6-(6-phenylmethoxyhexoxy)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(4S,5R,7aS)-2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate;[(3R,4S,6R)-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(6-hydroxyhexoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;6-phenylmethoxyhexan-1-ol;[(3R,4S,6R)-3,4,5-trimethyl-6-(6-phenylmethoxyhexoxy)oxan-2-yl]methyl acetate
• PubChem CID: 158170506
• Molecular Formula: C93H160N3O21P
• Molecular Weight: 1687.28 g/mol
• Exact Mass: 1686.13
• IUPAC Name: [(4S,5R,7aS)-2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate;[(3R,4S,6R)-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(6-hydroxyhexoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;6-phenylmethoxyhexan-1-ol;[(3R,4S,6R)-3,4,5-trimethyl-6-(6-phenylmethoxyhexoxy)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1C[C@@H]2OC(C)=NC2[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@@H](OCCCCCCO)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@@H](OCCCCCCOCc2ccccc2)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@@H](OCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)C(C)[C@@H](C)[C@H]1C.OCCCCCCOCc1ccccc1
• InChI: InChI=1S/C26H49N2O6P.C24H38O5.C17H32O5.C13H21NO3.C13H20O2/c1-19(2)28(20(3)4)35(33-17-13-14-27)32-16-12-10-9-11-15-30-26-23(7)21(5)22(6)25(34-26)18-31-24(8)29;1-18-19(2)23(17-28-21(4)25)29-24(20(18)3)27-15-11-6-5-10-14-26-16-22-12-8-7-9-13-22;1-12-13(2)16(11-21-15(4)19)22-17(14(12)3)20-10-8-6-5-7-9-18;1-7-8(2)13-12(17-9(3)14-13)5-11(7)6-16-10(4)15;14-10-6-1-2-7-11-15-12-13-8-4-3-5-9-13/h19-23,25-26H,9-13,15-18H2,1-8H3;7-9,12-13,18-20,23-24H,5-6,10-11,14-17H2,1-4H3;12-14,16-18H,5-11H2,1-4H3;7-8,11-13H,5-6H2,1-4H3;3-5,8-9,14H,1-2,6-7,10-12H2/t21-,22+,23?,25?,26+,35?;18-,19+,20?,23?,24+;12-,13+,14?,16?,17+;7-,8+,11?,12+,13?;/m0001./s1
• InChIKey: FXJTVNCDSUQDMA-YBRWNIPASA-N
• XLogP: 18.56
• TPSA: 286.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 48
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1687.28
LogP ≤ 5	18.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,7aS)-2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate;[(3R,4S,6R)-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(6-hydroxyhexoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;6-phenylmethoxyhexan-1-ol;[(3R,4S,6R)-3,4,5-trimethyl-6-(6-phenylmethoxyhexoxy)oxan-2-yl]methyl acetate?

The IUPAC name of [(4S,5R,7aS)-2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate;[(3R,4S,6R)-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(6-hydroxyhexoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;6-phenylmethoxyhexan-1-ol;[(3R,4S,6R)-3,4,5-trimethyl-6-(6-phenylmethoxyhexoxy)oxan-2-yl]methyl acetate (CID 158170506) is [(4S,5R,7aS)-2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate;[(3R,4S,6R)-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(6-hydroxyhexoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;6-phenylmethoxyhexan-1-ol;[(3R,4S,6R)-3,4,5-trimethyl-6-(6-phenylmethoxyhexoxy)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(4S,5R,7aS)-2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate;[(3R,4S,6R)-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(6-hydroxyhexoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;6-phenylmethoxyhexan-1-ol;[(3R,4S,6R)-3,4,5-trimethyl-6-(6-phenylmethoxyhexoxy)oxan-2-yl]methyl acetate?

The canonical SMILES for [(4S,5R,7aS)-2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate;[(3R,4S,6R)-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(6-hydroxyhexoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;6-phenylmethoxyhexan-1-ol;[(3R,4S,6R)-3,4,5-trimethyl-6-(6-phenylmethoxyhexoxy)oxan-2-yl]methyl acetate is CC(=O)OCC1C[C@@H]2OC(C)=NC2[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@@H](OCCCCCCO)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@@H](OCCCCCCOCc2ccccc2)C(C)[C@@H](C)[C@H]1C.CC(=O)OCC1O[C@@H](OCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)C(C)[C@@H](C)[C@H]1C.OCCCCCCOCc1ccccc1.

What is the InChIKey of [(4S,5R,7aS)-2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate;[(3R,4S,6R)-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(6-hydroxyhexoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;6-phenylmethoxyhexan-1-ol;[(3R,4S,6R)-3,4,5-trimethyl-6-(6-phenylmethoxyhexoxy)oxan-2-yl]methyl acetate?

The InChIKey is FXJTVNCDSUQDMA-YBRWNIPASA-N. The full InChI is InChI=1S/C26H49N2O6P.C24H38O5.C17H32O5.C13H21NO3.C13H20O2/c1-19(2)28(20(3)4)35(33-17-13-14-27)32-16-12-10-9-11-15-30-26-23(7)21(5)22(6)25(34-26)18-31-24(8)29;1-18-19(2)23(17-28-21(4)25)29-24(20(18)3)27-15-11-6-5-10-14-26-16-22-12-8-7-9-13-22;1-12-13(2)16(11-21-15(4)19)22-17(14(12)3)20-10-8-6-5-7-9-18;1-7-8(2)13-12(17-9(3)14-13)5-11(7)6-16-10(4)15;14-10-6-1-2-7-11-15-12-13-8-4-3-5-9-13/h19-23,25-26H,9-13,15-18H2,1-8H3;7-9,12-13,18-20,23-24H,5-6,10-11,14-17H2,1-4H3;12-14,16-18H,5-11H2,1-4H3;7-8,11-13H,5-6H2,1-4H3;3-5,8-9,14H,1-2,6-7,10-12H2/t21-,22+,23?,25?,26+,35?;18-,19+,20?,23?,24+;12-,13+,14?,16?,17+;7-,8+,11?,12+,13?;/m0001./s1.

What are the key properties of [(4S,5R,7aS)-2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate;[(3R,4S,6R)-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(6-hydroxyhexoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;6-phenylmethoxyhexan-1-ol;[(3R,4S,6R)-3,4,5-trimethyl-6-(6-phenylmethoxyhexoxy)oxan-2-yl]methyl acetate?

[(4S,5R,7aS)-2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate;[(3R,4S,6R)-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(6-hydroxyhexoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;6-phenylmethoxyhexan-1-ol;[(3R,4S,6R)-3,4,5-trimethyl-6-(6-phenylmethoxyhexoxy)oxan-2-yl]methyl acetate has a molecular weight of 1687.28 g/mol, XLogP of 18.56, 48 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R,7aS)-2,4,5-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-yl]methyl acetate;[(3R,4S,6R)-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[(3R,4S,6R)-6-(6-hydroxyhexoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate;6-phenylmethoxyhexan-1-ol;[(3R,4S,6R)-3,4,5-trimethyl-6-(6-phenylmethoxyhexoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 158170506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).