[3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate

C30H37NO7 — CID 162949652

IUPAC[3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
SMILESCC1=CCCC2C1(C)C(OC(=O)c1cccnc1)C(OC(=O)C(C)C)C(C)(O)C2(C)C=CC1=CC(=O)OC1
InChIInChI=1S/C30H37NO7/c1-18(2)26(33)38-25-24(37-27(34)21-10-8-14-31-16-21)29(5)19(3)9-7-11-22(29)28(4,30(25,6)35)13-12-20-15-23(32)36-17-20/h8-10,12-16,18,22,24-25,35H,7,11,17H2,1-6H3
InChIKeyXPFNYCWPGDNYQC-UHFFFAOYSA-N
MW523.63 g/mol
LogP4.35
Rot. Bonds6

About [3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate

[3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate (PubChem CID 162949652) has the molecular formula C30H37NO7 and a molecular weight of 523.63 g/mol. Its IUPAC name is [3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
PubChem CID162949652
Molecular FormulaC30H37NO7
Molecular Weight523.63 g/mol
Exact Mass523.26
IUPAC Name[3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
SMILESCC1=CCCC2C1(C)C(OC(=O)c1cccnc1)C(OC(=O)C(C)C)C(C)(O)C2(C)C=CC1=CC(=O)OC1
InChIInChI=1S/C30H37NO7/c1-18(2)26(33)38-25-24(37-27(34)21-10-8-14-31-16-21)29(5)19(3)9-7-11-22(29)28(4,30(25,6)35)13-12-20-15-23(32)36-17-20/h8-10,12-16,18,22,24-25,35H,7,11,17H2,1-6H3
InChIKeyXPFNYCWPGDNYQC-UHFFFAOYSA-N
XLogP4.35
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,3R,4S,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
CID 91895317
[(3R,4S,8aR)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
CID 146160132
[(1R,2S,3R,4S,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate
CID 102296354
[(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate
CID 163008715
[(1R,2S,3R,4R,4aS,8aR)-2-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate
CID 122177464
[(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
CID 54753620
[(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate
CID 162936798
[(3R,4S,8aR)-4-[1-acetyloxy-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-2,3-dihydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
CID 146156658
[(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-1,5-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-6-yl] pyridine-3-carboxylate
CID 162853612
[(1aR,3aR,4R,5S,7S,7aS,7bS)-5-hydroxy-4,5,7a,7b-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-1a,2,3,3a,6,7-hexahydronaphtho[1,2-b]oxiren-7-yl] benzoate
CID 162982806
[(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,10-dibenzoyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-6-yl] pyridine-3-carboxylate
CID 46183619
[(3S,4aR,5S,6R,6aR,10R,10bR)-5-benzoyloxy-4a,6a,7,10b-tetramethyl-2'-oxo-6-(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] pyridine-3-carboxylate
CID 122187837

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate?
The IUPAC name of [3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate (CID 162949652) is [3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate.
What is the SMILES notation for [3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate?
The canonical SMILES for [3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate is CC1=CCCC2C1(C)C(OC(=O)c1cccnc1)C(OC(=O)C(C)C)C(C)(O)C2(C)C=CC1=CC(=O)OC1.
What is the InChIKey of [3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate?
The InChIKey is XPFNYCWPGDNYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO7/c1-18(2)26(33)38-25-24(37-27(34)21-10-8-14-31-16-21)29(5)19(3)9-7-11-22(29)28(4,30(25,6)35)13-12-20-15-23(32)36-17-20/h8-10,12-16,18,22,24-25,35H,7,11,17H2,1-6H3.
What are the key properties of [3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate?
[3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate has a molecular weight of 523.63 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate is sourced from PubChem (CID 162949652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).