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

C35H52O9 — CID 56623665

IUPAC9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-(4-methylcyclohexanecarbonyl)oxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCO[C@H]1[C@@H](OC(=O)C2CCC(C)CC2)[C@H](O)[C@H](OCC23CC4C(C)CCC4C4(C=O)CC2C=C(C(C)C)C43C(=O)O)O[C@@H]1C
InChIInChI=1S/C35H52O9/c1-18(2)26-13-23-14-33(16-36)25-12-9-20(4)24(25)15-34(23,35(26,33)32(39)40)17-42-31-27(37)29(28(41-6)21(5)43-31)44-30(38)22-10-7-19(3)8-11-22/h13,16,18-25,27-29,31,37H,7-12,14-15,17H2,1-6H3,(H,39,40)/t19?,20?,21-,22?,23?,24?,25?,27+,28-,29+,31-,33?,34?,35?/m1/s1
InChIKeyLRGDUVDVZBNGEB-LEGXHNQFSA-N
MW616.79 g/mol
LogP4.79
Rot. Bonds9

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

9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-(4-methylcyclohexanecarbonyl)oxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 56623665) has the molecular formula C35H52O9 and a molecular weight of 616.79 g/mol. Its IUPAC name is 9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-(4-methylcyclohexanecarbonyl)oxyoxan-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 Name9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-(4-methylcyclohexanecarbonyl)oxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID56623665
Molecular FormulaC35H52O9
Molecular Weight616.79 g/mol
Exact Mass616.36
IUPAC Name9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-(4-methylcyclohexanecarbonyl)oxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCO[C@H]1[C@@H](OC(=O)C2CCC(C)CC2)[C@H](O)[C@H](OCC23CC4C(C)CCC4C4(C=O)CC2C=C(C(C)C)C43C(=O)O)O[C@@H]1C
InChIInChI=1S/C35H52O9/c1-18(2)26-13-23-14-33(16-36)25-12-9-20(4)24(25)15-34(23,35(26,33)32(39)40)17-42-31-27(37)29(28(41-6)21(5)43-31)44-30(38)22-10-7-19(3)8-11-22/h13,16,18-25,27-29,31,37H,7-12,14-15,17H2,1-6H3,(H,39,40)/t19?,20?,21-,22?,23?,24?,25?,27+,28-,29+,31-,33?,34?,35?/m1/s1
InChIKeyLRGDUVDVZBNGEB-LEGXHNQFSA-N
XLogP4.79
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.79
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-(4-methylcyclohexanecarbonyl)oxyoxan-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 9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-(4-methylcyclohexanecarbonyl)oxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 56623665) is 9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-(4-methylcyclohexanecarbonyl)oxyoxan-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 9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-(4-methylcyclohexanecarbonyl)oxyoxan-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 9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-(4-methylcyclohexanecarbonyl)oxyoxan-2-yl]oxymethyl]-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](OC(=O)C2CCC(C)CC2)[C@H](O)[C@H](OCC23CC4C(C)CCC4C4(C=O)CC2C=C(C(C)C)C43C(=O)O)O[C@@H]1C.
What is the InChIKey of 9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-(4-methylcyclohexanecarbonyl)oxyoxan-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 LRGDUVDVZBNGEB-LEGXHNQFSA-N. The full InChI is InChI=1S/C35H52O9/c1-18(2)26-13-23-14-33(16-36)25-12-9-20(4)24(25)15-34(23,35(26,33)32(39)40)17-42-31-27(37)29(28(41-6)21(5)43-31)44-30(38)22-10-7-19(3)8-11-22/h13,16,18-25,27-29,31,37H,7-12,14-15,17H2,1-6H3,(H,39,40)/t19?,20?,21-,22?,23?,24?,25?,27+,28-,29+,31-,33?,34?,35?/m1/s1.
What are the key properties of 9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-(4-methylcyclohexanecarbonyl)oxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-(4-methylcyclohexanecarbonyl)oxyoxan-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 616.79 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-(4-methylcyclohexanecarbonyl)oxyoxan-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 56623665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).