[(1R,3'R,4S,5'R,6S,7S,8S,9R,10R,12S,13S,16S,18S)-10,16-diacetyloxy-5'-(acetyloxymethyl)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxolane]-3'-yl] benzoate

C40H52O11 — CID 102038082

About [(1R,3'R,4S,5'R,6S,7S,8S,9R,10R,12S,13S,16S,18S)-10,16-diacetyloxy-5'-(acetyloxymethyl)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxolane]-3'-yl] benzoate

[(1R,3'R,4S,5'R,6S,7S,8S,9R,10R,12S,13S,16S,18S)-10,16-diacetyloxy-5'-(acetyloxymethyl)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxolane]-3'-yl] benzoate (PubChem CID 102038082) has the molecular formula C40H52O11 and a molecular weight of 708.85 g/mol. Its IUPAC name is [(1R,3'R,4S,5'R,6S,7S,8S,9R,10R,12S,13S,16S,18S)-10,16-diacetyloxy-5'-(acetyloxymethyl)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxolane]-3'-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,3'R,4S,5'R,6S,7S,8S,9R,10R,12S,13S,16S,18S)-10,16-diacetyloxy-5'-(acetyloxymethyl)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxolane]-3'-yl] benzoate
• PubChem CID: 102038082
• Molecular Formula: C40H52O11
• Molecular Weight: 708.85 g/mol
• Exact Mass: 708.35
• IUPAC Name: [(1R,3'R,4S,5'R,6S,7S,8S,9R,10R,12S,13S,16S,18S)-10,16-diacetyloxy-5'-(acetyloxymethyl)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxolane]-3'-yl] benzoate
• SMILES: CC(=O)OC[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6C[C@@H](OC(C)=O)CC[C@]6(C)[C@H]5C[C@@H](OC(C)=O)[C@]4(C)[C@@]3(O)[C@@H]2C)O1
• InChI: InChI=1S/C40H52O11/c1-22-39(45)33(50-40(22)34(20-36(5,51-40)21-46-23(2)41)49-35(44)26-11-9-8-10-12-26)19-31-29-14-13-27-17-28(47-24(3)42)15-16-37(27,6)30(29)18-32(38(31,39)7)48-25(4)43/h8-12,19,22,27-30,32-34,45H,13-18,20-21H2,1-7H3/t22-,27-,28-,29+,30-,32+,33-,34+,36+,37-,38+,39+,40-/m0/s1
• InChIKey: CSKUUOKWJRNAHO-BQEJMRITSA-N
• XLogP: 5.46
• TPSA: 143.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.85
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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,3'R,4S,5'R,6S,7S,8S,9R,10R,12S,13S,16S,18S)-10,16-diacetyloxy-5'-(acetyloxymethyl)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxolane]-3'-yl] benzoate?

The IUPAC name of [(1R,3'R,4S,5'R,6S,7S,8S,9R,10R,12S,13S,16S,18S)-10,16-diacetyloxy-5'-(acetyloxymethyl)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxolane]-3'-yl] benzoate (CID 102038082) is [(1R,3'R,4S,5'R,6S,7S,8S,9R,10R,12S,13S,16S,18S)-10,16-diacetyloxy-5'-(acetyloxymethyl)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxolane]-3'-yl] benzoate.

What is the SMILES notation for [(1R,3'R,4S,5'R,6S,7S,8S,9R,10R,12S,13S,16S,18S)-10,16-diacetyloxy-5'-(acetyloxymethyl)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxolane]-3'-yl] benzoate?

The canonical SMILES for [(1R,3'R,4S,5'R,6S,7S,8S,9R,10R,12S,13S,16S,18S)-10,16-diacetyloxy-5'-(acetyloxymethyl)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxolane]-3'-yl] benzoate is CC(=O)OC[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6C[C@@H](OC(C)=O)CC[C@]6(C)[C@H]5C[C@@H](OC(C)=O)[C@]4(C)[C@@]3(O)[C@@H]2C)O1.

What is the InChIKey of [(1R,3'R,4S,5'R,6S,7S,8S,9R,10R,12S,13S,16S,18S)-10,16-diacetyloxy-5'-(acetyloxymethyl)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxolane]-3'-yl] benzoate?

The InChIKey is CSKUUOKWJRNAHO-BQEJMRITSA-N. The full InChI is InChI=1S/C40H52O11/c1-22-39(45)33(50-40(22)34(20-36(5,51-40)21-46-23(2)41)49-35(44)26-11-9-8-10-12-26)19-31-29-14-13-27-17-28(47-24(3)42)15-16-37(27,6)30(29)18-32(38(31,39)7)48-25(4)43/h8-12,19,22,27-30,32-34,45H,13-18,20-21H2,1-7H3/t22-,27-,28-,29+,30-,32+,33-,34+,36+,37-,38+,39+,40-/m0/s1.

What are the key properties of [(1R,3'R,4S,5'R,6S,7S,8S,9R,10R,12S,13S,16S,18S)-10,16-diacetyloxy-5'-(acetyloxymethyl)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxolane]-3'-yl] benzoate?

[(1R,3'R,4S,5'R,6S,7S,8S,9R,10R,12S,13S,16S,18S)-10,16-diacetyloxy-5'-(acetyloxymethyl)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxolane]-3'-yl] benzoate has a molecular weight of 708.85 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3'R,4S,5'R,6S,7S,8S,9R,10R,12S,13S,16S,18S)-10,16-diacetyloxy-5'-(acetyloxymethyl)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxolane]-3'-yl] benzoate is sourced from PubChem (CID 102038082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).