(1R)-2-[[(2S,5R,6R,7R,9R,10R)-2-(7-carboxyheptyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C37H54O12 — CID 102151318

About (1R)-2-[[(2S,5R,6R,7R,9R,10R)-2-(7-carboxyheptyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

(1R)-2-[[(2S,5R,6R,7R,9R,10R)-2-(7-carboxyheptyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 102151318) has the molecular formula C37H54O12 and a molecular weight of 690.83 g/mol. Its IUPAC name is (1R)-2-[[(2S,5R,6R,7R,9R,10R)-2-(7-carboxyheptyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-2-[[(2S,5R,6R,7R,9R,10R)-2-(7-carboxyheptyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
• PubChem CID: 102151318
• Molecular Formula: C37H54O12
• Molecular Weight: 690.83 g/mol
• Exact Mass: 690.36
• IUPAC Name: (1R)-2-[[(2S,5R,6R,7R,9R,10R)-2-(7-carboxyheptyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
• SMILES: CO[C@@H]1[C@@H](C)O[C@@H](OCC23CC4C(C)CCC4C4(C=O)CC2C=C(C(C)C)[C@]43C(=O)O)[C@@H](O)[C@@]12OC(=O)[C@H](CCCCCCCC(=O)O)O2
• InChI: InChI=1S/C37H54O12/c1-20(2)26-15-23-16-34(18-38)25-14-13-21(3)24(25)17-35(23,36(26,34)33(43)44)19-46-32-29(41)37(30(45-5)22(4)47-32)48-27(31(42)49-37)11-9-7-6-8-10-12-28(39)40/h15,18,20-25,27,29-30,32,41H,6-14,16-17,19H2,1-5H3,(H,39,40)(H,43,44)/t21?,22-,23?,24?,25?,27+,29-,30-,32-,34?,35?,36+,37-/m1/s1
• InChIKey: UDEBDAZBOLNLCQ-QFPZVFLYSA-N
• XLogP: 4.50
• TPSA: 175.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.83
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[(2S,5R,6R,7R,9R,10R)-2-(7-carboxyheptyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?

The IUPAC name of (1R)-2-[[(2S,5R,6R,7R,9R,10R)-2-(7-carboxyheptyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 102151318) is (1R)-2-[[(2S,5R,6R,7R,9R,10R)-2-(7-carboxyheptyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

What is the SMILES notation for (1R)-2-[[(2S,5R,6R,7R,9R,10R)-2-(7-carboxyheptyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?

The canonical SMILES for (1R)-2-[[(2S,5R,6R,7R,9R,10R)-2-(7-carboxyheptyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CO[C@@H]1[C@@H](C)O[C@@H](OCC23CC4C(C)CCC4C4(C=O)CC2C=C(C(C)C)[C@]43C(=O)O)[C@@H](O)[C@@]12OC(=O)[C@H](CCCCCCCC(=O)O)O2.

What is the InChIKey of (1R)-2-[[(2S,5R,6R,7R,9R,10R)-2-(7-carboxyheptyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?

The InChIKey is UDEBDAZBOLNLCQ-QFPZVFLYSA-N. The full InChI is InChI=1S/C37H54O12/c1-20(2)26-15-23-16-34(18-38)25-14-13-21(3)24(25)17-35(23,36(26,34)33(43)44)19-46-32-29(41)37(30(45-5)22(4)47-32)48-27(31(42)49-37)11-9-7-6-8-10-12-28(39)40/h15,18,20-25,27,29-30,32,41H,6-14,16-17,19H2,1-5H3,(H,39,40)(H,43,44)/t21?,22-,23?,24?,25?,27+,29-,30-,32-,34?,35?,36+,37-/m1/s1.

What are the key properties of (1R)-2-[[(2S,5R,6R,7R,9R,10R)-2-(7-carboxyheptyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?

(1R)-2-[[(2S,5R,6R,7R,9R,10R)-2-(7-carboxyheptyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 690.83 g/mol, XLogP of 4.50, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[[(2S,5R,6R,7R,9R,10R)-2-(7-carboxyheptyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 102151318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).