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

C35H54O9 — CID 102022138

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

(4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-octanoyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 102022138) has the molecular formula C35H54O9 and a molecular weight of 618.81 g/mol. Its IUPAC name is (4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-octanoyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-octanoyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
• PubChem CID: 102022138
• Molecular Formula: C35H54O9
• Molecular Weight: 618.81 g/mol
• Exact Mass: 618.38
• IUPAC Name: (4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-octanoyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
• SMILES: CCCCCCCC(=O)O[C@H]1[C@H](O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1OC
• InChI: InChI=1S/C35H54O9/c1-7-8-9-10-11-12-27(37)44-30-28(38)31(43-22(5)29(30)41-6)42-19-34-17-24-21(4)13-14-25(24)33(18-36)16-23(34)15-26(20(2)3)35(33,34)32(39)40/h15,18,20-25,28-31,38H,7-14,16-17,19H2,1-6H3,(H,39,40)/t21-,22-,23?,24-,25-,28+,29-,30+,31-,33?,34?,35?/m1/s1
• InChIKey: DFHYTFSFKCOUHL-JUFMYWEESA-N
• XLogP: 5.32
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.81
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-octanoyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?

The IUPAC name of (4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-octanoyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 102022138) is (4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-octanoyloxyoxan-2-yl]oxymethyl]-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 (4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-octanoyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?

The canonical SMILES for (4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-octanoyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CCCCCCCC(=O)O[C@H]1[C@H](O)[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)O[C@H](C)[C@H]1OC.

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

The InChIKey is DFHYTFSFKCOUHL-JUFMYWEESA-N. The full InChI is InChI=1S/C35H54O9/c1-7-8-9-10-11-12-27(37)44-30-28(38)31(43-22(5)29(30)41-6)42-19-34-17-24-21(4)13-14-25(24)33(18-36)16-23(34)15-26(20(2)3)35(33,34)32(39)40/h15,18,20-25,28-31,38H,7-14,16-17,19H2,1-6H3,(H,39,40)/t21-,22-,23?,24-,25-,28+,29-,30+,31-,33?,34?,35?/m1/s1.

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

(4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-octanoyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 618.81 g/mol, XLogP of 5.32, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,8R)-9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-octanoyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 102022138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).