[(1S,2S,4S,5R,6R,7S,9R,12S)-4,5-diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate

C29H34O12 — CID 102240563

About [(1S,2S,4S,5R,6R,7S,9R,12S)-4,5-diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate

[(1S,2S,4S,5R,6R,7S,9R,12S)-4,5-diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate (PubChem CID 102240563) has the molecular formula C29H34O12 and a molecular weight of 574.58 g/mol. Its IUPAC name is [(1S,2S,4S,5R,6R,7S,9R,12S)-4,5-diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5R,6R,7S,9R,12S)-4,5-diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
• PubChem CID: 102240563
• Molecular Formula: C29H34O12
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.21
• IUPAC Name: [(1S,2S,4S,5R,6R,7S,9R,12S)-4,5-diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
• SMILES: CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@@H]3OC(=O)c1ccco1
• InChI: InChI=1S/C29H34O12/c1-15(30)37-20-14-27(5,34)29-22(40-25(33)19-10-8-12-36-19)17(26(3,4)41-29)13-21(28(29,6)23(20)38-16(2)31)39-24(32)18-9-7-11-35-18/h7-12,17,20-23,34H,13-14H2,1-6H3/t17-,20+,21+,22+,23+,27+,28-,29+/m1/s1
• InChIKey: ZIJTXZAMPUCYSG-QLTUYTOYSA-N
• XLogP: 3.22
• TPSA: 160.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5R,6R,7S,9R,12S)-4,5-diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate?

The IUPAC name of [(1S,2S,4S,5R,6R,7S,9R,12S)-4,5-diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate (CID 102240563) is [(1S,2S,4S,5R,6R,7S,9R,12S)-4,5-diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate.

What is the SMILES notation for [(1S,2S,4S,5R,6R,7S,9R,12S)-4,5-diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate?

The canonical SMILES for [(1S,2S,4S,5R,6R,7S,9R,12S)-4,5-diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate is CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@@H]3OC(=O)c1ccco1.

What is the InChIKey of [(1S,2S,4S,5R,6R,7S,9R,12S)-4,5-diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate?

The InChIKey is ZIJTXZAMPUCYSG-QLTUYTOYSA-N. The full InChI is InChI=1S/C29H34O12/c1-15(30)37-20-14-27(5,34)29-22(40-25(33)19-10-8-12-36-19)17(26(3,4)41-29)13-21(28(29,6)23(20)38-16(2)31)39-24(32)18-9-7-11-35-18/h7-12,17,20-23,34H,13-14H2,1-6H3/t17-,20+,21+,22+,23+,27+,28-,29+/m1/s1.

What are the key properties of [(1S,2S,4S,5R,6R,7S,9R,12S)-4,5-diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate?

[(1S,2S,4S,5R,6R,7S,9R,12S)-4,5-diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate has a molecular weight of 574.58 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5R,6R,7S,9R,12S)-4,5-diacetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate is sourced from PubChem (CID 102240563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).