tert-butyl 2-[[(2R,4aR,6S,7R,9Z,10aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-yl]oxy]-3-[(2R,3R,4R,4aS,9aS)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propanoate

C49H60O12 — CID 11787739

About tert-butyl 2-[[(2R,4aR,6S,7R,9Z,10aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-yl]oxy]-3-[(2R,3R,4R,4aS,9aS)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propanoate

tert-butyl 2-[[(2R,4aR,6S,7R,9Z,10aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-yl]oxy]-3-[(2R,3R,4R,4aS,9aS)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propanoate (PubChem CID 11787739) has the molecular formula C49H60O12 and a molecular weight of 841.01 g/mol. Its IUPAC name is tert-butyl 2-[[(2R,4aR,6S,7R,9Z,10aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-yl]oxy]-3-[(2R,3R,4R,4aS,9aS)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2R,4aR,6S,7R,9Z,10aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-yl]oxy]-3-[(2R,3R,4R,4aS,9aS)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propanoate
• PubChem CID: 11787739
• Molecular Formula: C49H60O12
• Molecular Weight: 841.01 g/mol
• Exact Mass: 840.41
• IUPAC Name: tert-butyl 2-[[(2R,4aR,6S,7R,9Z,10aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-yl]oxy]-3-[(2R,3R,4R,4aS,9aS)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propanoate
• SMILES: C=C[C@@H]1O[C@@H]2CO[C@@H](c3ccc(OC)cc3)O[C@H]2/C=C\C[C@H]1OC(C[C@H]1O[C@H]2CC=CCO[C@@H]2[C@@H](OCc2ccccc2)[C@@H]1OCc1ccc(OC)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C49H60O12/c1-7-37-38(17-13-18-39-43(57-37)31-56-48(60-39)34-21-25-36(52-6)26-22-34)58-42(47(50)61-49(2,3)4)28-41-45(54-30-33-19-23-35(51-5)24-20-33)46(55-29-32-14-9-8-10-15-32)44-40(59-41)16-11-12-27-53-44/h7-15,18-26,37-46,48H,1,16-17,27-31H2,2-6H3/b18-13-/t37-,38+,39-,40-,41+,42?,43+,44-,45+,46+,48+/m0/s1
• InChIKey: QJNKNTYNGVRFKO-UCKFIFORSA-N
• XLogP: 7.79
• TPSA: 118.60 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.01
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2R,4aR,6S,7R,9Z,10aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-yl]oxy]-3-[(2R,3R,4R,4aS,9aS)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propanoate?

The IUPAC name of tert-butyl 2-[[(2R,4aR,6S,7R,9Z,10aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-yl]oxy]-3-[(2R,3R,4R,4aS,9aS)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propanoate (CID 11787739) is tert-butyl 2-[[(2R,4aR,6S,7R,9Z,10aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-yl]oxy]-3-[(2R,3R,4R,4aS,9aS)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propanoate.

What is the SMILES notation for tert-butyl 2-[[(2R,4aR,6S,7R,9Z,10aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-yl]oxy]-3-[(2R,3R,4R,4aS,9aS)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propanoate?

The canonical SMILES for tert-butyl 2-[[(2R,4aR,6S,7R,9Z,10aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-yl]oxy]-3-[(2R,3R,4R,4aS,9aS)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propanoate is C=C[C@@H]1O[C@@H]2CO[C@@H](c3ccc(OC)cc3)O[C@H]2/C=C\C[C@H]1OC(C[C@H]1O[C@H]2CC=CCO[C@@H]2[C@@H](OCc2ccccc2)[C@@H]1OCc1ccc(OC)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[(2R,4aR,6S,7R,9Z,10aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-yl]oxy]-3-[(2R,3R,4R,4aS,9aS)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propanoate?

The InChIKey is QJNKNTYNGVRFKO-UCKFIFORSA-N. The full InChI is InChI=1S/C49H60O12/c1-7-37-38(17-13-18-39-43(57-37)31-56-48(60-39)34-21-25-36(52-6)26-22-34)58-42(47(50)61-49(2,3)4)28-41-45(54-30-33-19-23-35(51-5)24-20-33)46(55-29-32-14-9-8-10-15-32)44-40(59-41)16-11-12-27-53-44/h7-15,18-26,37-46,48H,1,16-17,27-31H2,2-6H3/b18-13-/t37-,38+,39-,40-,41+,42?,43+,44-,45+,46+,48+/m0/s1.

What are the key properties of tert-butyl 2-[[(2R,4aR,6S,7R,9Z,10aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-yl]oxy]-3-[(2R,3R,4R,4aS,9aS)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propanoate?

tert-butyl 2-[[(2R,4aR,6S,7R,9Z,10aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-yl]oxy]-3-[(2R,3R,4R,4aS,9aS)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propanoate has a molecular weight of 841.01 g/mol, XLogP of 7.79, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2R,4aR,6S,7R,9Z,10aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-yl]oxy]-3-[(2R,3R,4R,4aS,9aS)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propanoate is sourced from PubChem (CID 11787739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).