[(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

C28H35NO9 — CID 146156658

IUPAC[(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
SMILESCC(=O)OC(CC1=C(O)C(=O)OC1)[C@]1(C)C2CCC=C(C)[C@]2(C)C(OC(=O)c2cccnc2)C(O)[C@]1(C)O
InChIInChI=1S/C28H35NO9/c1-15-8-6-10-19-26(15,3)23(38-24(33)17-9-7-11-29-13-17)22(32)28(5,35)27(19,4)20(37-16(2)30)12-18-14-36-25(34)21(18)31/h7-9,11,13,19-20,22-23,31-32,35H,6,10,12,14H2,1-5H3/t19?,20?,22?,23?,26-,27-,28-/m0/s1
InChIKeyZZDJHMJHKZYAFI-NKANZPFOSA-N
MW529.59 g/mol
LogP2.79
Rot. Bonds6

About [(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

[(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 (PubChem CID 146156658) has the molecular formula C28H35NO9 and a molecular weight of 529.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID146156658
Molecular FormulaC28H35NO9
Molecular Weight529.59 g/mol
Exact Mass529.23
IUPAC Name[(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
SMILESCC(=O)OC(CC1=C(O)C(=O)OC1)[C@]1(C)C2CCC=C(C)[C@]2(C)C(OC(=O)c2cccnc2)C(O)[C@]1(C)O
InChIInChI=1S/C28H35NO9/c1-15-8-6-10-19-26(15,3)23(38-24(33)17-9-7-11-29-13-17)22(32)28(5,35)27(19,4)20(37-16(2)30)12-18-14-36-25(34)21(18)31/h7-9,11,13,19-20,22-23,31-32,35H,6,10,12,14H2,1-5H3/t19?,20?,22?,23?,26-,27-,28-/m0/s1
InChIKeyZZDJHMJHKZYAFI-NKANZPFOSA-N
XLogP2.79
TPSA152.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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
[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
[(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,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
[(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
[(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
[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate;hydrate
CID 67947071
(3,4-diacetyloxy-7,8-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) pyridine-3-carboxylate
CID 75016098

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC(CC1=C(O)C(=O)OC1)[C@]1(C)C2CCC=C(C)[C@]2(C)C(OC(=O)c2cccnc2)C(O)[C@]1(C)O.
What is the InChIKey of [(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?
The InChIKey is ZZDJHMJHKZYAFI-NKANZPFOSA-N. The full InChI is InChI=1S/C28H35NO9/c1-15-8-6-10-19-26(15,3)23(38-24(33)17-9-7-11-29-13-17)22(32)28(5,35)27(19,4)20(37-16(2)30)12-18-14-36-25(34)21(18)31/h7-9,11,13,19-20,22-23,31-32,35H,6,10,12,14H2,1-5H3/t19?,20?,22?,23?,26-,27-,28-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 529.59 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 146156658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).