[(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,9,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate

C35H42O12 — CID 5316329

About [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,9,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,9,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate (PubChem CID 5316329) has the molecular formula C35H42O12 and a molecular weight of 654.71 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,9,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,9,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate
• PubChem CID: 5316329
• Molecular Formula: C35H42O12
• Molecular Weight: 654.71 g/mol
• Exact Mass: 654.27
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,9,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate
• SMILES: CC(=O)OC1[C@H](OC(C)=O)C2=C(C)[C@H]3C[C@]2([C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC(C)=O)[C@@]12C)C(C)(C)O3
• InChI: InChI=1S/C35H42O12/c1-17-23-15-34(32(6,7)47-23)26(17)27(43-19(3)37)29(44-20(4)38)33(8)24(42-18(2)36)14-25-35(16-41-25,46-21(5)39)28(33)30(34)45-31(40)22-12-10-9-11-13-22/h9-13,23-25,27-30H,14-16H2,1-8H3/t23-,24+,25-,27-,28+,29?,30+,33-,34+,35+/m1/s1
• InChIKey: FUKMYZYWPILOFM-FJMNSJIXSA-N
• XLogP: 3.63
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.71
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,9,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,9,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate (CID 5316329) is [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,9,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,9,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,9,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate is CC(=O)OC1[C@H](OC(C)=O)C2=C(C)[C@H]3C[C@]2([C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC(C)=O)[C@@]12C)C(C)(C)O3.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,9,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate?

The InChIKey is FUKMYZYWPILOFM-FJMNSJIXSA-N. The full InChI is InChI=1S/C35H42O12/c1-17-23-15-34(32(6,7)47-23)26(17)27(43-19(3)37)29(44-20(4)38)33(8)24(42-18(2)36)14-25-35(16-41-25,46-21(5)39)28(33)30(34)45-31(40)22-12-10-9-11-13-22/h9-13,23-25,27-30H,14-16H2,1-8H3/t23-,24+,25-,27-,28+,29?,30+,33-,34+,35+/m1/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,9,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,9,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate has a molecular weight of 654.71 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,9,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate is sourced from PubChem (CID 5316329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).