[(1S,2S,5S,6S,7S,8S,9R,12R)-2,8,12-trihydroxy-2,10,10-trimethyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate

C31H40O8 — CID 162860896

About [(1S,2S,5S,6S,7S,8S,9R,12R)-2,8,12-trihydroxy-2,10,10-trimethyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate

[(1S,2S,5S,6S,7S,8S,9R,12R)-2,8,12-trihydroxy-2,10,10-trimethyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate (PubChem CID 162860896) has the molecular formula C31H40O8 and a molecular weight of 540.65 g/mol. Its IUPAC name is [(1S,2S,5S,6S,7S,8S,9R,12R)-2,8,12-trihydroxy-2,10,10-trimethyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,2S,5S,6S,7S,8S,9R,12R)-2,8,12-trihydroxy-2,10,10-trimethyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
• PubChem CID: 162860896
• Molecular Formula: C31H40O8
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.27
• IUPAC Name: [(1S,2S,5S,6S,7S,8S,9R,12R)-2,8,12-trihydroxy-2,10,10-trimethyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
• SMILES: CC(=O)OC[C@@]12[C@@H](OCc3ccccc3)CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@H](O)[C@H]2OCc1ccccc1)[C@H]3O
• InChI: InChI=1S/C31H40O8/c1-20(32)38-19-30-23(36-17-21-11-7-5-8-12-21)15-16-29(4,35)31(30)26(34)24(28(2,3)39-31)25(33)27(30)37-18-22-13-9-6-10-14-22/h5-14,23-27,33-35H,15-19H2,1-4H3/t23-,24+,25-,26+,27+,29-,30-,31-/m0/s1
• InChIKey: DFFNKAXBULMFDB-DHBPSFSWSA-N
• XLogP: 3.15
• TPSA: 114.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6S,7S,8S,9R,12R)-2,8,12-trihydroxy-2,10,10-trimethyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?

The IUPAC name of [(1S,2S,5S,6S,7S,8S,9R,12R)-2,8,12-trihydroxy-2,10,10-trimethyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate (CID 162860896) is [(1S,2S,5S,6S,7S,8S,9R,12R)-2,8,12-trihydroxy-2,10,10-trimethyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate.

What is the SMILES notation for [(1S,2S,5S,6S,7S,8S,9R,12R)-2,8,12-trihydroxy-2,10,10-trimethyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?

The canonical SMILES for [(1S,2S,5S,6S,7S,8S,9R,12R)-2,8,12-trihydroxy-2,10,10-trimethyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate is CC(=O)OC[C@@]12[C@@H](OCc3ccccc3)CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@H](O)[C@H]2OCc1ccccc1)[C@H]3O.

What is the InChIKey of [(1S,2S,5S,6S,7S,8S,9R,12R)-2,8,12-trihydroxy-2,10,10-trimethyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?

The InChIKey is DFFNKAXBULMFDB-DHBPSFSWSA-N. The full InChI is InChI=1S/C31H40O8/c1-20(32)38-19-30-23(36-17-21-11-7-5-8-12-21)15-16-29(4,35)31(30)26(34)24(28(2,3)39-31)25(33)27(30)37-18-22-13-9-6-10-14-22/h5-14,23-27,33-35H,15-19H2,1-4H3/t23-,24+,25-,26+,27+,29-,30-,31-/m0/s1.

What are the key properties of [(1S,2S,5S,6S,7S,8S,9R,12R)-2,8,12-trihydroxy-2,10,10-trimethyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?

[(1S,2S,5S,6S,7S,8S,9R,12R)-2,8,12-trihydroxy-2,10,10-trimethyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate has a molecular weight of 540.65 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,5S,6S,7S,8S,9R,12R)-2,8,12-trihydroxy-2,10,10-trimethyl-5,7-bis(phenylmethoxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate is sourced from PubChem (CID 162860896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).