[(1R)-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbut-3-enyl] benzoate

C38H52O7 — CID 25192666

About [(1R)-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbut-3-enyl] benzoate

[(1R)-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbut-3-enyl] benzoate (PubChem CID 25192666) has the molecular formula C38H52O7 and a molecular weight of 620.83 g/mol. Its IUPAC name is [(1R)-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbut-3-enyl] benzoate.

Molecular Properties

• Compound Name: [(1R)-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbut-3-enyl] benzoate
• PubChem CID: 25192666
• Molecular Formula: C38H52O7
• Molecular Weight: 620.83 g/mol
• Exact Mass: 620.37
• IUPAC Name: [(1R)-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbut-3-enyl] benzoate
• SMILES: C=C(C)C[C@@H](OC(=O)c1ccccc1)[C@H]1O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@]3(C)[C@H]2[C@@H]1C
• InChI: InChI=1S/C38H52O7/c1-21(2)17-32(45-36(41)25-11-9-8-10-12-25)35-22(3)34-31(44-35)19-30-28-14-13-26-18-27(42-23(4)39)15-16-37(26,6)29(28)20-33(38(30,34)7)43-24(5)40/h8-12,22,26-35H,1,13-20H2,2-7H3/t22-,26-,27-,28+,29-,30-,31-,32+,33+,34-,35-,37-,38+/m0/s1
• InChIKey: VSJQABPEPVHZMS-YBFAOIKWSA-N
• XLogP: 7.32
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.83
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbut-3-enyl] benzoate?

The IUPAC name of [(1R)-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbut-3-enyl] benzoate (CID 25192666) is [(1R)-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbut-3-enyl] benzoate.

What is the SMILES notation for [(1R)-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbut-3-enyl] benzoate?

The canonical SMILES for [(1R)-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbut-3-enyl] benzoate is C=C(C)C[C@@H](OC(=O)c1ccccc1)[C@H]1O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@]3(C)[C@H]2[C@@H]1C.

What is the InChIKey of [(1R)-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbut-3-enyl] benzoate?

The InChIKey is VSJQABPEPVHZMS-YBFAOIKWSA-N. The full InChI is InChI=1S/C38H52O7/c1-21(2)17-32(45-36(41)25-11-9-8-10-12-25)35-22(3)34-31(44-35)19-30-28-14-13-26-18-27(42-23(4)39)15-16-37(26,6)29(28)20-33(38(30,34)7)43-24(5)40/h8-12,22,26-35H,1,13-20H2,2-7H3/t22-,26-,27-,28+,29-,30-,31-,32+,33+,34-,35-,37-,38+/m0/s1.

What are the key properties of [(1R)-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbut-3-enyl] benzoate?

[(1R)-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbut-3-enyl] benzoate has a molecular weight of 620.83 g/mol, XLogP of 7.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10,16-diacetyloxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methylbut-3-enyl] benzoate is sourced from PubChem (CID 25192666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).