tert-butyl 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-oxo-1-pyridinyl]acetate

C39H51NO8 — CID 71614903

IUPACtert-butyl 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-oxo-1-pyridinyl]acetate
SMILESC/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OCC(=O)OC(C)(C)C)cc2)cn(CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C39H51NO8/c1-10-11-28-29-18-23(2)12-17-27(29)24(3)19-30(28)35(43)34-36(44)31(20-40(37(34)45)21-32(41)47-38(4,5)6)25-13-15-26(16-14-25)46-22-33(42)48-39(7,8)9/h10-11,13-16,19-20,23,27-30,44H,12,17-18,21-22H2,1-9H3/b11-10+/t23-,27+,28+,29-,30+/m0/s1
InChIKeyZLWAGJSNJUNCLM-QRAIQERXSA-N
MW661.84 g/mol
LogP7.29
Rot. Bonds9

About tert-butyl 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-oxo-1-pyridinyl]acetate

tert-butyl 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-oxo-1-pyridinyl]acetate (PubChem CID 71614903) has the molecular formula C39H51NO8 and a molecular weight of 661.84 g/mol. Its IUPAC name is tert-butyl 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-oxo-1-pyridinyl]acetate
PubChem CID71614903
Molecular FormulaC39H51NO8
Molecular Weight661.84 g/mol
Exact Mass661.36
IUPAC Nametert-butyl 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-oxo-1-pyridinyl]acetate
SMILESC/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OCC(=O)OC(C)(C)C)cc2)cn(CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C39H51NO8/c1-10-11-28-29-18-23(2)12-17-27(29)24(3)19-30(28)35(43)34-36(44)31(20-40(37(34)45)21-32(41)47-38(4,5)6)25-13-15-26(16-14-25)46-22-33(42)48-39(7,8)9/h10-11,13-16,19-20,23,27-30,44H,12,17-18,21-22H2,1-9H3/b11-10+/t23-,27+,28+,29-,30+/m0/s1
InChIKeyZLWAGJSNJUNCLM-QRAIQERXSA-N
XLogP7.29
TPSA121.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.84
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-oxo-1-pyridinyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-oxo-1-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-oxo-1-pyridinyl]acetate (CID 71614903) is tert-butyl 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-oxo-1-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-oxo-1-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-oxo-1-pyridinyl]acetate is C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OCC(=O)OC(C)(C)C)cc2)cn(CC(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-oxo-1-pyridinyl]acetate?
The InChIKey is ZLWAGJSNJUNCLM-QRAIQERXSA-N. The full InChI is InChI=1S/C39H51NO8/c1-10-11-28-29-18-23(2)12-17-27(29)24(3)19-30(28)35(43)34-36(44)31(20-40(37(34)45)21-32(41)47-38(4,5)6)25-13-15-26(16-14-25)46-22-33(42)48-39(7,8)9/h10-11,13-16,19-20,23,27-30,44H,12,17-18,21-22H2,1-9H3/b11-10+/t23-,27+,28+,29-,30+/m0/s1.
What are the key properties of tert-butyl 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-oxo-1-pyridinyl]acetate?
tert-butyl 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-oxo-1-pyridinyl]acetate has a molecular weight of 661.84 g/mol, XLogP of 7.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 71614903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).