[(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-2,5-dihydroxy-2,10,10-trimethyl-7-phenylmethoxy-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate

C29H40O9 — CID 162844333

About [(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-2,5-dihydroxy-2,10,10-trimethyl-7-phenylmethoxy-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate

[(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-2,5-dihydroxy-2,10,10-trimethyl-7-phenylmethoxy-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate (PubChem CID 162844333) has the molecular formula C29H40O9 and a molecular weight of 532.63 g/mol. Its IUPAC name is [(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-2,5-dihydroxy-2,10,10-trimethyl-7-phenylmethoxy-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-2,5-dihydroxy-2,10,10-trimethyl-7-phenylmethoxy-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
• PubChem CID: 162844333
• Molecular Formula: C29H40O9
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.27
• IUPAC Name: [(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-2,5-dihydroxy-2,10,10-trimethyl-7-phenylmethoxy-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
• SMILES: C=C(C)O[C@@H]1[C@H]2[C@@H](OC(C)=O)[C@@H](OCc3ccccc3)[C@]3(COC(C)=O)[C@@H](O)CC[C@](C)(O)[C@@]13OC2(C)C
• InChI: InChI=1S/C29H40O9/c1-17(2)36-24-22-23(37-19(4)31)25(34-15-20-11-9-8-10-12-20)28(16-35-18(3)30)21(32)13-14-27(7,33)29(24,28)38-26(22,5)6/h8-12,21-25,32-33H,1,13-16H2,2-7H3/t21-,22+,23+,24+,25+,27-,28-,29-/m0/s1
• InChIKey: OWLIYLQIDSRZML-DVWAOWRDSA-N
• XLogP: 3.05
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-2,5-dihydroxy-2,10,10-trimethyl-7-phenylmethoxy-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate (CID 162844333) is [(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-2,5-dihydroxy-2,10,10-trimethyl-7-phenylmethoxy-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate.

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

The canonical SMILES for [(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-2,5-dihydroxy-2,10,10-trimethyl-7-phenylmethoxy-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate is C=C(C)O[C@@H]1[C@H]2[C@@H](OC(C)=O)[C@@H](OCc3ccccc3)[C@]3(COC(C)=O)[C@@H](O)CC[C@](C)(O)[C@@]13OC2(C)C.

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

The InChIKey is OWLIYLQIDSRZML-DVWAOWRDSA-N. The full InChI is InChI=1S/C29H40O9/c1-17(2)36-24-22-23(37-19(4)31)25(34-15-20-11-9-8-10-12-20)28(16-35-18(3)30)21(32)13-14-27(7,33)29(24,28)38-26(22,5)6/h8-12,21-25,32-33H,1,13-16H2,2-7H3/t21-,22+,23+,24+,25+,27-,28-,29-/m0/s1.

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

[(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-2,5-dihydroxy-2,10,10-trimethyl-7-phenylmethoxy-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate has a molecular weight of 532.63 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,5S,6S,7S,8R,9R,12R)-8-acetyloxy-2,5-dihydroxy-2,10,10-trimethyl-7-phenylmethoxy-12-prop-1-en-2-yloxy-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate is sourced from PubChem (CID 162844333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).