[(2S,4S,5R,6S,7S,8S)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-oxopentan-3-yloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

C35H48O13 — CID 137325753

About [(2S,4S,5R,6S,7S,8S)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-oxopentan-3-yloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

[(2S,4S,5R,6S,7S,8S)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-oxopentan-3-yloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (PubChem CID 137325753) has the molecular formula C35H48O13 and a molecular weight of 676.76 g/mol. Its IUPAC name is [(2S,4S,5R,6S,7S,8S)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-oxopentan-3-yloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,4S,5R,6S,7S,8S)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-oxopentan-3-yloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• PubChem CID: 137325753
• Molecular Formula: C35H48O13
• Molecular Weight: 676.76 g/mol
• Exact Mass: 676.31
• IUPAC Name: [(2S,4S,5R,6S,7S,8S)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-oxopentan-3-yloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• SMILES: CCC(OC[C@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C(C)C)C3C(O)C1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O)C(C)=O
• InChI: InChI=1S/C35H48O13/c1-10-23(19(4)36)43-17-34-28(45-21(6)38)24(44-20(5)37)16-33(9,42)35(34)27(39)25(32(7,8)48-35)26(46-30(40)18(2)3)29(34)47-31(41)22-14-12-11-13-15-22/h11-15,18,23-29,39,42H,10,16-17H2,1-9H3/t23?,24-,25?,26-,27?,28-,29+,33-,34-,35?/m0/s1
• InChIKey: HNTUJCMPANXBGV-LGEVYFAOSA-N
• XLogP: 2.71
• TPSA: 181.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.76
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R,6S,7S,8S)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-oxopentan-3-yloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

The IUPAC name of [(2S,4S,5R,6S,7S,8S)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-oxopentan-3-yloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (CID 137325753) is [(2S,4S,5R,6S,7S,8S)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-oxopentan-3-yloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

What is the SMILES notation for [(2S,4S,5R,6S,7S,8S)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-oxopentan-3-yloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

The canonical SMILES for [(2S,4S,5R,6S,7S,8S)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-oxopentan-3-yloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is CCC(OC[C@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C(C)C)C3C(O)C1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O)C(C)=O.

What is the InChIKey of [(2S,4S,5R,6S,7S,8S)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-oxopentan-3-yloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

The InChIKey is HNTUJCMPANXBGV-LGEVYFAOSA-N. The full InChI is InChI=1S/C35H48O13/c1-10-23(19(4)36)43-17-34-28(45-21(6)38)24(44-20(5)37)16-33(9,42)35(34)27(39)25(32(7,8)48-35)26(46-30(40)18(2)3)29(34)47-31(41)22-14-12-11-13-15-22/h11-15,18,23-29,39,42H,10,16-17H2,1-9H3/t23?,24-,25?,26-,27?,28-,29+,33-,34-,35?/m0/s1.

What are the key properties of [(2S,4S,5R,6S,7S,8S)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-oxopentan-3-yloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

[(2S,4S,5R,6S,7S,8S)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-oxopentan-3-yloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate has a molecular weight of 676.76 g/mol, XLogP of 2.71, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5R,6S,7S,8S)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-oxopentan-3-yloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is sourced from PubChem (CID 137325753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).