2-[[(3aR,4R,6R,7R,7aS)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C29H42O8 — CID 18391955

About 2-[[(3aR,4R,6R,7R,7aS)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

2-[[(3aR,4R,6R,7R,7aS)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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 18391955) has the molecular formula C29H42O8 and a molecular weight of 518.65 g/mol. Its IUPAC name is 2-[[(3aR,4R,6R,7R,7aS)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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: 2-[[(3aR,4R,6R,7R,7aS)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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: 18391955
• Molecular Formula: C29H42O8
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.29
• IUPAC Name: 2-[[(3aR,4R,6R,7R,7aS)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
• SMILES: CC(C)C1=CC2CC3(C=O)C4CCC(C)C4CC2(CO[C@@H]2O[C@H](C)[C@H]4OC(C)(C)O[C@H]4[C@H]2O)C13C(=O)O
• InChI: InChI=1S/C29H42O8/c1-14(2)20-9-17-10-27(12-30)19-8-7-15(3)18(19)11-28(17,29(20,27)25(32)33)13-34-24-21(31)23-22(16(4)35-24)36-26(5,6)37-23/h9,12,14-19,21-24,31H,7-8,10-11,13H2,1-6H3,(H,32,33)/t15?,16-,17?,18?,19?,21-,22-,23+,24-,27?,28?,29?/m1/s1
• InChIKey: BPVNJNBTESVCGD-HUIHGGJLSA-N
• XLogP: 3.55
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,4R,6R,7R,7aS)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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 2-[[(3aR,4R,6R,7R,7aS)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 18391955) is 2-[[(3aR,4R,6R,7R,7aS)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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 2-[[(3aR,4R,6R,7R,7aS)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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 2-[[(3aR,4R,6R,7R,7aS)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CC(C)C1=CC2CC3(C=O)C4CCC(C)C4CC2(CO[C@@H]2O[C@H](C)[C@H]4OC(C)(C)O[C@H]4[C@H]2O)C13C(=O)O.

What is the InChIKey of 2-[[(3aR,4R,6R,7R,7aS)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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 BPVNJNBTESVCGD-HUIHGGJLSA-N. The full InChI is InChI=1S/C29H42O8/c1-14(2)20-9-17-10-27(12-30)19-8-7-15(3)18(19)11-28(17,29(20,27)25(32)33)13-34-24-21(31)23-22(16(4)35-24)36-26(5,6)37-23/h9,12,14-19,21-24,31H,7-8,10-11,13H2,1-6H3,(H,32,33)/t15?,16-,17?,18?,19?,21-,22-,23+,24-,27?,28?,29?/m1/s1.

What are the key properties of 2-[[(3aR,4R,6R,7R,7aS)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?

2-[[(3aR,4R,6R,7R,7aS)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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 518.65 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aR,4R,6R,7R,7aS)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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 18391955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).