3-[[5-[(1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-2-yl)oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid

C46H70O15 — CID 163132538

About 3-[[5-[(1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-2-yl)oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid

3-[[5-[(1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-2-yl)oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid (PubChem CID 163132538) has the molecular formula C46H70O15 and a molecular weight of 863.05 g/mol. Its IUPAC name is 3-[[5-[(1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-2-yl)oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[(1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-2-yl)oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid
• PubChem CID: 163132538
• Molecular Formula: C46H70O15
• Molecular Weight: 863.05 g/mol
• Exact Mass: 862.47
• IUPAC Name: 3-[[5-[(1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-2-yl)oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic 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)OC)C(=O)OC)C(=C)CCC12
• InChI: InChI=1S/C46H70O15/c1-27-13-15-33-43(3,25-47)17-11-19-45(33,5)31(27)23-59-37(41(53)57-9)29(21-35(48)49)40(52)61-26-44(4)18-12-20-46(6)32(28(2)14-16-34(44)46)24-60-38(42(54)58-10)30(39(51)56-8)22-36(50)55-7/h29-34,37-38,47H,1-2,11-26H2,3-10H3,(H,48,49)
• InChIKey: GROZBHGPTPDFGC-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 207.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.05
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 3-[[5-[(1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-2-yl)oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid?

The IUPAC name of 3-[[5-[(1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-2-yl)oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid (CID 163132538) is 3-[[5-[(1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-2-yl)oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid.

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

The canonical SMILES for 3-[[5-[(1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-2-yl)oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic 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)OC)C(=O)OC)C(=C)CCC12.

What is the InChIKey of 3-[[5-[(1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-2-yl)oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid?

The InChIKey is GROZBHGPTPDFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H70O15/c1-27-13-15-33-43(3,25-47)17-11-19-45(33,5)31(27)23-59-37(41(53)57-9)29(21-35(48)49)40(52)61-26-44(4)18-12-20-46(6)32(28(2)14-16-34(44)46)24-60-38(42(54)58-10)30(39(51)56-8)22-36(50)55-7/h29-34,37-38,47H,1-2,11-26H2,3-10H3,(H,48,49).

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

3-[[5-[(1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-2-yl)oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid has a molecular weight of 863.05 g/mol, XLogP of 5.64, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-2-yl)oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxycarbonyl]-4-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 163132538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).