5-[2-[[2-(3,5-dimethoxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-methoxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3-methylpyrrolidine-2,4-dione

C40H57NO8 — CID 21338679

IUPAC5-[2-[[2-(3,5-dimethoxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-methoxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3-methylpyrrolidine-2,4-dione
SMILESCOc1cc(OC)cc(C2OC3(CCC2C)OC(CC2C(C)=CC4CCC(OC)C(C)C4C2C(=O)C2NC(=O)C(C)C2=O)C(C)CC3C)c1
InChIInChI=1S/C40H57NO8/c1-20-12-13-40(49-38(20)27-16-28(45-7)18-29(17-27)46-8)23(4)14-22(3)32(48-40)19-30-21(2)15-26-10-11-31(47-9)24(5)33(26)34(30)37(43)35-36(42)25(6)39(44)41-35/h15-18,20,22-26,30-35,38H,10-14,19H2,1-9H3,(H,41,44)
InChIKeyDGUNJFZXVRIPDA-UHFFFAOYSA-N
MW679.90 g/mol
LogP6.48
Rot. Bonds8

About 5-[2-[[2-(3,5-dimethoxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-methoxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3-methylpyrrolidine-2,4-dione

5-[2-[[2-(3,5-dimethoxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-methoxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3-methylpyrrolidine-2,4-dione (PubChem CID 21338679) has the molecular formula C40H57NO8 and a molecular weight of 679.90 g/mol. Its IUPAC name is 5-[2-[[2-(3,5-dimethoxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-methoxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3-methylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[[2-(3,5-dimethoxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-methoxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3-methylpyrrolidine-2,4-dione
PubChem CID21338679
Molecular FormulaC40H57NO8
Molecular Weight679.90 g/mol
Exact Mass679.41
IUPAC Name5-[2-[[2-(3,5-dimethoxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-methoxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3-methylpyrrolidine-2,4-dione
SMILESCOc1cc(OC)cc(C2OC3(CCC2C)OC(CC2C(C)=CC4CCC(OC)C(C)C4C2C(=O)C2NC(=O)C(C)C2=O)C(C)CC3C)c1
InChIInChI=1S/C40H57NO8/c1-20-12-13-40(49-38(20)27-16-28(45-7)18-29(17-27)46-8)23(4)14-22(3)32(48-40)19-30-21(2)15-26-10-11-31(47-9)24(5)33(26)34(30)37(43)35-36(42)25(6)39(44)41-35/h15-18,20,22-26,30-35,38H,10-14,19H2,1-9H3,(H,41,44)
InChIKeyDGUNJFZXVRIPDA-UHFFFAOYSA-N
XLogP6.48
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.90
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[2-[[2-(3,5-dimethoxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-methoxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3-methylpyrrolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-(3,5-dimethoxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-methoxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3-methylpyrrolidine-2,4-dione?
The IUPAC name of 5-[2-[[2-(3,5-dimethoxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-methoxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3-methylpyrrolidine-2,4-dione (CID 21338679) is 5-[2-[[2-(3,5-dimethoxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-methoxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3-methylpyrrolidine-2,4-dione.
What is the SMILES notation for 5-[2-[[2-(3,5-dimethoxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-methoxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3-methylpyrrolidine-2,4-dione?
The canonical SMILES for 5-[2-[[2-(3,5-dimethoxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-methoxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3-methylpyrrolidine-2,4-dione is COc1cc(OC)cc(C2OC3(CCC2C)OC(CC2C(C)=CC4CCC(OC)C(C)C4C2C(=O)C2NC(=O)C(C)C2=O)C(C)CC3C)c1.
What is the InChIKey of 5-[2-[[2-(3,5-dimethoxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-methoxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3-methylpyrrolidine-2,4-dione?
The InChIKey is DGUNJFZXVRIPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57NO8/c1-20-12-13-40(49-38(20)27-16-28(45-7)18-29(17-27)46-8)23(4)14-22(3)32(48-40)19-30-21(2)15-26-10-11-31(47-9)24(5)33(26)34(30)37(43)35-36(42)25(6)39(44)41-35/h15-18,20,22-26,30-35,38H,10-14,19H2,1-9H3,(H,41,44).
What are the key properties of 5-[2-[[2-(3,5-dimethoxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-methoxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3-methylpyrrolidine-2,4-dione?
5-[2-[[2-(3,5-dimethoxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-methoxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3-methylpyrrolidine-2,4-dione has a molecular weight of 679.90 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-(3,5-dimethoxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-methoxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3-methylpyrrolidine-2,4-dione is sourced from PubChem (CID 21338679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).