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

C44H66O15 — CID 163040116

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

2-[1-[[5-[[2-(carboxymethyl)-3-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic acid (PubChem CID 163040116) has the molecular formula C44H66O15 and a molecular weight of 835.00 g/mol. Its IUPAC name is 2-[1-[[5-[[2-(carboxymethyl)-3-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[1-[[5-[[2-(carboxymethyl)-3-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic acid
• PubChem CID: 163040116
• Molecular Formula: C44H66O15
• Molecular Weight: 835.00 g/mol
• Exact Mass: 834.44
• IUPAC Name: 2-[1-[[5-[[2-(carboxymethyl)-3-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic acid
• SMILES: C=C1CCC2C(C)(CO)CCCC2(C)C1COC(C(=O)OC)C(CC(=O)O)C(=O)OCC1(C)CCCC2(C)C(COC(C(=O)OC)C(CC(=O)O)C(=O)O)C(=C)CCC12
• InChI: InChI=1S/C44H66O15/c1-25-11-13-31-41(3,23-45)15-9-17-43(31,5)29(25)22-58-36(40(54)56-8)28(20-34(48)49)38(52)59-24-42(4)16-10-18-44(6)30(26(2)12-14-32(42)44)21-57-35(39(53)55-7)27(37(50)51)19-33(46)47/h27-32,35-36,45H,1-2,9-24H2,3-8H3,(H,46,47)(H,48,49)(H,50,51)
• InChIKey: QNUPKVYJKLCMKD-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 229.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.00
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[[2-(carboxymethyl)-3-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic acid?

The IUPAC name of 2-[1-[[5-[[2-(carboxymethyl)-3-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic acid (CID 163040116) is 2-[1-[[5-[[2-(carboxymethyl)-3-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic acid.

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

The canonical SMILES for 2-[1-[[5-[[2-(carboxymethyl)-3-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic acid is C=C1CCC2C(C)(CO)CCCC2(C)C1COC(C(=O)OC)C(CC(=O)O)C(=O)OCC1(C)CCCC2(C)C(COC(C(=O)OC)C(CC(=O)O)C(=O)O)C(=C)CCC12.

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

The InChIKey is QNUPKVYJKLCMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66O15/c1-25-11-13-31-41(3,23-45)15-9-17-43(31,5)29(25)22-58-36(40(54)56-8)28(20-34(48)49)38(52)59-24-42(4)16-10-18-44(6)30(26(2)12-14-32(42)44)21-57-35(39(53)55-7)27(37(50)51)19-33(46)47/h27-32,35-36,45H,1-2,9-24H2,3-8H3,(H,46,47)(H,48,49)(H,50,51).

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

2-[1-[[5-[[2-(carboxymethyl)-3-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic acid has a molecular weight of 835.00 g/mol, XLogP of 5.46, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[5-[[2-(carboxymethyl)-3-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 163040116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).