[(1R,2R,4R,8S,9S,12S,13S,16R,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] 3-iodobenzoate

C31H41IO5 — CID 124902653

About [(1R,2R,4R,8S,9S,12S,13S,16R,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] 3-iodobenzoate

[(1R,2R,4R,8S,9S,12S,13S,16R,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] 3-iodobenzoate (PubChem CID 124902653) has the molecular formula C31H41IO5 and a molecular weight of 620.57 g/mol. Its IUPAC name is [(1R,2R,4R,8S,9S,12S,13S,16R,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] 3-iodobenzoate.

Molecular Properties

• Compound Name: [(1R,2R,4R,8S,9S,12S,13S,16R,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] 3-iodobenzoate
• PubChem CID: 124902653
• Molecular Formula: C31H41IO5
• Molecular Weight: 620.57 g/mol
• Exact Mass: 620.20
• IUPAC Name: [(1R,2R,4R,8S,9S,12S,13S,16R,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] 3-iodobenzoate
• SMILES: CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CC[C@H]4C[C@H](OC(=O)c5cccc(I)c5)CC[C@]4(C)[C@H]3CC[C@@]12C
• InChI: InChI=1S/C31H41IO5/c1-18(33)31-26(36-28(2,3)37-31)17-25-23-10-9-20-16-22(35-27(34)19-7-6-8-21(32)15-19)11-13-29(20,4)24(23)12-14-30(25,31)5/h6-8,15,20,22-26H,9-14,16-17H2,1-5H3/t20-,22+,23+,24-,25+,26+,29-,30-,31+/m0/s1
• InChIKey: QHRCKXUVSQTYFZ-SQCJFVBSSA-N
• XLogP: 6.95
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.57
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,8S,9S,12S,13S,16R,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] 3-iodobenzoate?

The IUPAC name of [(1R,2R,4R,8S,9S,12S,13S,16R,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] 3-iodobenzoate (CID 124902653) is [(1R,2R,4R,8S,9S,12S,13S,16R,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] 3-iodobenzoate.

What is the SMILES notation for [(1R,2R,4R,8S,9S,12S,13S,16R,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] 3-iodobenzoate?

The canonical SMILES for [(1R,2R,4R,8S,9S,12S,13S,16R,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] 3-iodobenzoate is CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CC[C@H]4C[C@H](OC(=O)c5cccc(I)c5)CC[C@]4(C)[C@H]3CC[C@@]12C.

What is the InChIKey of [(1R,2R,4R,8S,9S,12S,13S,16R,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] 3-iodobenzoate?

The InChIKey is QHRCKXUVSQTYFZ-SQCJFVBSSA-N. The full InChI is InChI=1S/C31H41IO5/c1-18(33)31-26(36-28(2,3)37-31)17-25-23-10-9-20-16-22(35-27(34)19-7-6-8-21(32)15-19)11-13-29(20,4)24(23)12-14-30(25,31)5/h6-8,15,20,22-26H,9-14,16-17H2,1-5H3/t20-,22+,23+,24-,25+,26+,29-,30-,31+/m0/s1.

What are the key properties of [(1R,2R,4R,8S,9S,12S,13S,16R,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] 3-iodobenzoate?

[(1R,2R,4R,8S,9S,12S,13S,16R,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] 3-iodobenzoate has a molecular weight of 620.57 g/mol, XLogP of 6.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4R,8S,9S,12S,13S,16R,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] 3-iodobenzoate is sourced from PubChem (CID 124902653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).