(5R)-9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C27H36O9 — CID 10391426

IUPAC(5R)-9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCOC1C2OC3(OCC45CC6C(CC[C@H]6C)C6(C=O)CC4C=C(C(C)C)C65C(=O)O)OC2OC1C3O
InChIInChI=1S/C27H36O9/c1-12(2)17-7-14-8-24(10-28)16-6-5-13(3)15(16)9-25(14,26(17,24)23(30)31)11-33-27-21(29)19-18(32-4)20(35-27)22(34-19)36-27/h7,10,12-16,18-22,29H,5-6,8-9,11H2,1-4H3,(H,30,31)/t13-,14?,15?,16?,18?,19?,20?,21?,22?,24?,25?,26?,27?/m1/s1
InChIKeyNPDHWZIIOIVKIA-IBCFCJFASA-N
MW504.58 g/mol
LogP2.11
Rot. Bonds7

About (5R)-9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

(5R)-9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 10391426) has the molecular formula C27H36O9 and a molecular weight of 504.58 g/mol. Its IUPAC name is (5R)-9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-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(5R)-9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID10391426
Molecular FormulaC27H36O9
Molecular Weight504.58 g/mol
Exact Mass504.24
IUPAC Name(5R)-9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCOC1C2OC3(OCC45CC6C(CC[C@H]6C)C6(C=O)CC4C=C(C(C)C)C65C(=O)O)OC2OC1C3O
InChIInChI=1S/C27H36O9/c1-12(2)17-7-14-8-24(10-28)16-6-5-13(3)15(16)9-25(14,26(17,24)23(30)31)11-33-27-21(29)19-18(32-4)20(35-27)22(34-19)36-27/h7,10,12-16,18-22,29H,5-6,8-9,11H2,1-4H3,(H,30,31)/t13-,14?,15?,16?,18?,19?,20?,21?,22?,24?,25?,26?,27?/m1/s1
InChIKeyNPDHWZIIOIVKIA-IBCFCJFASA-N
XLogP2.11
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 52.11
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 (5R)-9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-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 (5R)-9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-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 (5R)-9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 10391426) is (5R)-9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-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 (5R)-9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-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 (5R)-9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is COC1C2OC3(OCC45CC6C(CC[C@H]6C)C6(C=O)CC4C=C(C(C)C)C65C(=O)O)OC2OC1C3O.
What is the InChIKey of (5R)-9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is NPDHWZIIOIVKIA-IBCFCJFASA-N. The full InChI is InChI=1S/C27H36O9/c1-12(2)17-7-14-8-24(10-28)16-6-5-13(3)15(16)9-25(14,26(17,24)23(30)31)11-33-27-21(29)19-18(32-4)20(35-27)22(34-19)36-27/h7,10,12-16,18-22,29H,5-6,8-9,11H2,1-4H3,(H,30,31)/t13-,14?,15?,16?,18?,19?,20?,21?,22?,24?,25?,26?,27?/m1/s1.
What are the key properties of (5R)-9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
(5R)-9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-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 504.58 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-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 10391426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).