2-[1-[[5-[3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxy-3-oxopropyl]butanedioic acid

C44H66O14 — CID 163011279

About 2-[1-[[5-[3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxy-3-oxopropyl]butanedioic acid

2-[1-[[5-[3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxy-3-oxopropyl]butanedioic acid (PubChem CID 163011279) has the molecular formula C44H66O14 and a molecular weight of 819.00 g/mol. Its IUPAC name is 2-[1-[[5-[3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxy-3-oxopropyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[1-[[5-[3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxy-3-oxopropyl]butanedioic acid
• PubChem CID: 163011279
• Molecular Formula: C44H66O14
• Molecular Weight: 819.00 g/mol
• Exact Mass: 818.45
• IUPAC Name: 2-[1-[[5-[3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxy-3-oxopropyl]butanedioic acid
• SMILES: C=C1CCC2C(C)(C)CCCC2(C)C1COC(C(=O)OC)C(CC(=O)O)C(=O)OC1(C)CCCC2(C)C(COC(CC(=O)OC)C(CC(=O)O)C(=O)O)C(=C)CCC12
• InChI: InChI=1S/C44H66O14/c1-25-12-14-32-41(3,4)16-10-17-42(32,5)30(25)24-57-37(40(53)55-9)28(21-35(47)48)39(52)58-44(7)19-11-18-43(6)29(26(2)13-15-33(43)44)23-56-31(22-36(49)54-8)27(38(50)51)20-34(45)46/h27-33,37H,1-2,10-24H2,3-9H3,(H,45,46)(H,47,48)(H,50,51)
• InChIKey: OKFDQOTYJFJWSR-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 209.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.00
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-[3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxy-3-oxopropyl]butanedioic acid?

The IUPAC name of 2-[1-[[5-[3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxy-3-oxopropyl]butanedioic acid (CID 163011279) is 2-[1-[[5-[3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxy-3-oxopropyl]butanedioic acid.

What is the SMILES notation for 2-[1-[[5-[3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxy-3-oxopropyl]butanedioic acid?

The canonical SMILES for 2-[1-[[5-[3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxy-3-oxopropyl]butanedioic acid is C=C1CCC2C(C)(C)CCCC2(C)C1COC(C(=O)OC)C(CC(=O)O)C(=O)OC1(C)CCCC2(C)C(COC(CC(=O)OC)C(CC(=O)O)C(=O)O)C(=C)CCC12.

What is the InChIKey of 2-[1-[[5-[3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxy-3-oxopropyl]butanedioic acid?

The InChIKey is OKFDQOTYJFJWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66O14/c1-25-12-14-32-41(3,4)16-10-17-42(32,5)30(25)24-57-37(40(53)55-9)28(21-35(47)48)39(52)58-44(7)19-11-18-43(6)29(26(2)13-15-33(43)44)23-56-31(22-36(49)54-8)27(38(50)51)20-34(45)46/h27-33,37H,1-2,10-24H2,3-9H3,(H,45,46)(H,47,48)(H,50,51).

What are the key properties of 2-[1-[[5-[3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxy-3-oxopropyl]butanedioic acid?

2-[1-[[5-[3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxy-3-oxopropyl]butanedioic acid has a molecular weight of 819.00 g/mol, XLogP of 6.63, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[5-[3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxy-3-oxopropyl]butanedioic acid is sourced from PubChem (CID 163011279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).