[(2R,4S,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-10-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-1,7-dioxaspiro[5.5]undecan-4-yl] acetate

C29H37BrO8 — CID 11039237

About [(2R,4S,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-10-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-1,7-dioxaspiro[5.5]undecan-4-yl] acetate

[(2R,4S,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-10-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-1,7-dioxaspiro[5.5]undecan-4-yl] acetate (PubChem CID 11039237) has the molecular formula C29H37BrO8 and a molecular weight of 593.51 g/mol. Its IUPAC name is [(2R,4S,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-10-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-1,7-dioxaspiro[5.5]undecan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2R,4S,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-10-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-1,7-dioxaspiro[5.5]undecan-4-yl] acetate
• PubChem CID: 11039237
• Molecular Formula: C29H37BrO8
• Molecular Weight: 593.51 g/mol
• Exact Mass: 592.17
• IUPAC Name: [(2R,4S,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-10-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-1,7-dioxaspiro[5.5]undecan-4-yl] acetate
• SMILES: COc1ccc(COC[C@H]2C[C@H](OC(C)=O)C[C@@]3(C[C@@H](O)C[C@H](CCOCc4ccccc4Br)O3)O2)cc1
• InChI: InChI=1S/C29H37BrO8/c1-20(31)36-26-14-27(19-35-17-21-7-9-24(33-2)10-8-21)38-29(16-26)15-23(32)13-25(37-29)11-12-34-18-22-5-3-4-6-28(22)30/h3-10,23,25-27,32H,11-19H2,1-2H3/t23-,25-,26-,27+,29+/m0/s1
• InChIKey: SORTUHOGQCUXSX-ZTPIVRPASA-N
• XLogP: 4.93
• TPSA: 92.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.51
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-10-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-1,7-dioxaspiro[5.5]undecan-4-yl] acetate?

The IUPAC name of [(2R,4S,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-10-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-1,7-dioxaspiro[5.5]undecan-4-yl] acetate (CID 11039237) is [(2R,4S,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-10-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-1,7-dioxaspiro[5.5]undecan-4-yl] acetate.

What is the SMILES notation for [(2R,4S,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-10-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-1,7-dioxaspiro[5.5]undecan-4-yl] acetate?

The canonical SMILES for [(2R,4S,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-10-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-1,7-dioxaspiro[5.5]undecan-4-yl] acetate is COc1ccc(COC[C@H]2C[C@H](OC(C)=O)C[C@@]3(C[C@@H](O)C[C@H](CCOCc4ccccc4Br)O3)O2)cc1.

What is the InChIKey of [(2R,4S,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-10-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-1,7-dioxaspiro[5.5]undecan-4-yl] acetate?

The InChIKey is SORTUHOGQCUXSX-ZTPIVRPASA-N. The full InChI is InChI=1S/C29H37BrO8/c1-20(31)36-26-14-27(19-35-17-21-7-9-24(33-2)10-8-21)38-29(16-26)15-23(32)13-25(37-29)11-12-34-18-22-5-3-4-6-28(22)30/h3-10,23,25-27,32H,11-19H2,1-2H3/t23-,25-,26-,27+,29+/m0/s1.

What are the key properties of [(2R,4S,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-10-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-1,7-dioxaspiro[5.5]undecan-4-yl] acetate?

[(2R,4S,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-10-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-1,7-dioxaspiro[5.5]undecan-4-yl] acetate has a molecular weight of 593.51 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,6R,8S,10S)-8-[2-[(2-bromophenyl)methoxy]ethyl]-10-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-1,7-dioxaspiro[5.5]undecan-4-yl] acetate is sourced from PubChem (CID 11039237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).