4-[1-(3,4-dimethoxyanilino)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

C28H39NO6 — CID 20592887

IUPAC4-[1-(3,4-dimethoxyanilino)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC(Nc1ccc(OC)c(OC)c1)C1=CCOC1=O
InChIInChI=1S/C28H39NO6/c1-17-6-9-24-27(2,12-10-25(31)28(24,3)16-30)20(17)15-21(19-11-13-35-26(19)32)29-18-7-8-22(33-4)23(14-18)34-5/h7-8,11,14,20-21,24-25,29-31H,1,6,9-10,12-13,15-16H2,2-5H3
InChIKeyTYEKQIVOOLZODH-UHFFFAOYSA-N
MW485.62 g/mol
LogP4.10
Rot. Bonds8

About 4-[1-(3,4-dimethoxyanilino)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one

4-[1-(3,4-dimethoxyanilino)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one (PubChem CID 20592887) has the molecular formula C28H39NO6 and a molecular weight of 485.62 g/mol. Its IUPAC name is 4-[1-(3,4-dimethoxyanilino)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[1-(3,4-dimethoxyanilino)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID20592887
Molecular FormulaC28H39NO6
Molecular Weight485.62 g/mol
Exact Mass485.28
IUPAC Name4-[1-(3,4-dimethoxyanilino)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC(Nc1ccc(OC)c(OC)c1)C1=CCOC1=O
InChIInChI=1S/C28H39NO6/c1-17-6-9-24-27(2,12-10-25(31)28(24,3)16-30)20(17)15-21(19-11-13-35-26(19)32)29-18-7-8-22(33-4)23(14-18)34-5/h7-8,11,14,20-21,24-25,29-31H,1,6,9-10,12-13,15-16H2,2-5H3
InChIKeyTYEKQIVOOLZODH-UHFFFAOYSA-N
XLogP4.10
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethoxyanilino)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 4-[1-(3,4-dimethoxyanilino)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one (CID 20592887) is 4-[1-(3,4-dimethoxyanilino)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 4-[1-(3,4-dimethoxyanilino)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 4-[1-(3,4-dimethoxyanilino)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one is C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC(Nc1ccc(OC)c(OC)c1)C1=CCOC1=O.
What is the InChIKey of 4-[1-(3,4-dimethoxyanilino)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is TYEKQIVOOLZODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO6/c1-17-6-9-24-27(2,12-10-25(31)28(24,3)16-30)20(17)15-21(19-11-13-35-26(19)32)29-18-7-8-22(33-4)23(14-18)34-5/h7-8,11,14,20-21,24-25,29-31H,1,6,9-10,12-13,15-16H2,2-5H3.
What are the key properties of 4-[1-(3,4-dimethoxyanilino)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one?
4-[1-(3,4-dimethoxyanilino)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 485.62 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethoxyanilino)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 20592887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).