(Z)-5-[(2S,3R,4R,4aS,9aS)-4-[(4-bromophenyl)methoxy]-3-(naphthalen-2-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]-1-[(2S,3R,5Z,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-8-(phenylmethoxymethyl)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]-4-methylsulfanyl-4-methylsulfinylpent-1-en-3-ol

C62H77BrO10S2Si — CID 11182418

About (Z)-5-[(2S,3R,4R,4aS,9aS)-4-[(4-bromophenyl)methoxy]-3-(naphthalen-2-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]-1-[(2S,3R,5Z,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-8-(phenylmethoxymethyl)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]-4-methylsulfanyl-4-methylsulfinylpent-1-en-3-ol

(Z)-5-[(2S,3R,4R,4aS,9aS)-4-[(4-bromophenyl)methoxy]-3-(naphthalen-2-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]-1-[(2S,3R,5Z,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-8-(phenylmethoxymethyl)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]-4-methylsulfanyl-4-methylsulfinylpent-1-en-3-ol (PubChem CID 11182418) has the molecular formula C62H77BrO10S2Si and a molecular weight of 1154.41 g/mol. Its IUPAC name is (Z)-5-[(2S,3R,4R,4aS,9aS)-4-[(4-bromophenyl)methoxy]-3-(naphthalen-2-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]-1-[(2S,3R,5Z,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-8-(phenylmethoxymethyl)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]-4-methylsulfanyl-4-methylsulfinylpent-1-en-3-ol.

Molecular Properties

• Compound Name: (Z)-5-[(2S,3R,4R,4aS,9aS)-4-[(4-bromophenyl)methoxy]-3-(naphthalen-2-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]-1-[(2S,3R,5Z,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-8-(phenylmethoxymethyl)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]-4-methylsulfanyl-4-methylsulfinylpent-1-en-3-ol
• PubChem CID: 11182418
• Molecular Formula: C62H77BrO10S2Si
• Molecular Weight: 1154.41 g/mol
• Exact Mass: 1152.39
• IUPAC Name: (Z)-5-[(2S,3R,4R,4aS,9aS)-4-[(4-bromophenyl)methoxy]-3-(naphthalen-2-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]-1-[(2S,3R,5Z,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-8-(phenylmethoxymethyl)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]-4-methylsulfanyl-4-methylsulfinylpent-1-en-3-ol
• SMILES: CSC(C[C@@H]1O[C@H]2CC=CCO[C@@H]2[C@@H](OCc2ccc(Br)cc2)[C@@H]1OCc1ccc2ccccc2c1)(C(O)/C=C\[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)/C=C\C[C@H]1O[Si](C)(C)C(C)(C)C)S(C)=O
• InChI: InChI=1S/C62H77BrO10S2Si/c1-61(2,3)76(6,7)73-53-27-18-26-51(68-40-45-21-12-9-13-22-45)56(43-66-39-44-19-10-8-11-20-44)71-52(53)34-35-57(64)62(74-4,75(5)65)38-55-59(69-42-47-28-31-48-23-14-15-24-49(48)37-47)60(58-54(72-55)25-16-17-36-67-58)70-41-46-29-32-50(63)33-30-46/h8-24,26,28-35,37,51-60,64H,25,27,36,38-43H2,1-7H3/b26-18-,35-34-/t51-,52-,53+,54-,55-,56+,57?,58-,59+,60+,62?,75?/m0/s1
• InChIKey: VGZZMJLEZDFHKC-CNUQIWKWSA-N
• XLogP: 12.84
• TPSA: 111.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.41
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[(2S,3R,4R,4aS,9aS)-4-[(4-bromophenyl)methoxy]-3-(naphthalen-2-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]-1-[(2S,3R,5Z,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-8-(phenylmethoxymethyl)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]-4-methylsulfanyl-4-methylsulfinylpent-1-en-3-ol?

The IUPAC name of (Z)-5-[(2S,3R,4R,4aS,9aS)-4-[(4-bromophenyl)methoxy]-3-(naphthalen-2-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]-1-[(2S,3R,5Z,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-8-(phenylmethoxymethyl)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]-4-methylsulfanyl-4-methylsulfinylpent-1-en-3-ol (CID 11182418) is (Z)-5-[(2S,3R,4R,4aS,9aS)-4-[(4-bromophenyl)methoxy]-3-(naphthalen-2-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]-1-[(2S,3R,5Z,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-8-(phenylmethoxymethyl)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]-4-methylsulfanyl-4-methylsulfinylpent-1-en-3-ol.

What is the SMILES notation for (Z)-5-[(2S,3R,4R,4aS,9aS)-4-[(4-bromophenyl)methoxy]-3-(naphthalen-2-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]-1-[(2S,3R,5Z,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-8-(phenylmethoxymethyl)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]-4-methylsulfanyl-4-methylsulfinylpent-1-en-3-ol?

The canonical SMILES for (Z)-5-[(2S,3R,4R,4aS,9aS)-4-[(4-bromophenyl)methoxy]-3-(naphthalen-2-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]-1-[(2S,3R,5Z,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-8-(phenylmethoxymethyl)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]-4-methylsulfanyl-4-methylsulfinylpent-1-en-3-ol is CSC(C[C@@H]1O[C@H]2CC=CCO[C@@H]2[C@@H](OCc2ccc(Br)cc2)[C@@H]1OCc1ccc2ccccc2c1)(C(O)/C=C\[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)/C=C\C[C@H]1O[Si](C)(C)C(C)(C)C)S(C)=O.

What is the InChIKey of (Z)-5-[(2S,3R,4R,4aS,9aS)-4-[(4-bromophenyl)methoxy]-3-(naphthalen-2-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]-1-[(2S,3R,5Z,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-8-(phenylmethoxymethyl)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]-4-methylsulfanyl-4-methylsulfinylpent-1-en-3-ol?

The InChIKey is VGZZMJLEZDFHKC-CNUQIWKWSA-N. The full InChI is InChI=1S/C62H77BrO10S2Si/c1-61(2,3)76(6,7)73-53-27-18-26-51(68-40-45-21-12-9-13-22-45)56(43-66-39-44-19-10-8-11-20-44)71-52(53)34-35-57(64)62(74-4,75(5)65)38-55-59(69-42-47-28-31-48-23-14-15-24-49(48)37-47)60(58-54(72-55)25-16-17-36-67-58)70-41-46-29-32-50(63)33-30-46/h8-24,26,28-35,37,51-60,64H,25,27,36,38-43H2,1-7H3/b26-18-,35-34-/t51-,52-,53+,54-,55-,56+,57?,58-,59+,60+,62?,75?/m0/s1.

What are the key properties of (Z)-5-[(2S,3R,4R,4aS,9aS)-4-[(4-bromophenyl)methoxy]-3-(naphthalen-2-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]-1-[(2S,3R,5Z,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-8-(phenylmethoxymethyl)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]-4-methylsulfanyl-4-methylsulfinylpent-1-en-3-ol?

(Z)-5-[(2S,3R,4R,4aS,9aS)-4-[(4-bromophenyl)methoxy]-3-(naphthalen-2-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]-1-[(2S,3R,5Z,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-8-(phenylmethoxymethyl)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]-4-methylsulfanyl-4-methylsulfinylpent-1-en-3-ol has a molecular weight of 1154.41 g/mol, XLogP of 12.84, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-5-[(2S,3R,4R,4aS,9aS)-4-[(4-bromophenyl)methoxy]-3-(naphthalen-2-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]-1-[(2S,3R,5Z,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-8-(phenylmethoxymethyl)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]-4-methylsulfanyl-4-methylsulfinylpent-1-en-3-ol is sourced from PubChem (CID 11182418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).