2-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate

C30H43NO7 — CID 71712587

IUPAC2-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate
SMILESC=C1CC[C@@H]2[C@](C)(COC(=O)C3CCCN3C(=O)OC(C)(C)C)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C30H43NO7/c1-19-9-12-23-29(5,21(19)11-10-20-14-17-36-25(20)33)15-13-24(32)30(23,6)18-37-26(34)22-8-7-16-31(22)27(35)38-28(2,3)4/h10-11,14,21-24,32H,1,7-9,12-13,15-18H2,2-6H3/b11-10+/t21-,22?,23+,24-,29+,30+/m1/s1
InChIKeySVEQJVXJIUOTST-FGZURYLVSA-N
MW529.67 g/mol
LogP4.72
Rot. Bonds5

About 2-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate

2-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate (PubChem CID 71712587) has the molecular formula C30H43NO7 and a molecular weight of 529.67 g/mol. Its IUPAC name is 2-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate
PubChem CID71712587
Molecular FormulaC30H43NO7
Molecular Weight529.67 g/mol
Exact Mass529.30
IUPAC Name2-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate
SMILESC=C1CC[C@@H]2[C@](C)(COC(=O)C3CCCN3C(=O)OC(C)(C)C)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C30H43NO7/c1-19-9-12-23-29(5,21(19)11-10-20-14-17-36-25(20)33)15-13-24(32)30(23,6)18-37-26(34)22-8-7-16-31(22)27(35)38-28(2,3)4/h10-11,14,21-24,32H,1,7-9,12-13,15-18H2,2-6H3/b11-10+/t21-,22?,23+,24-,29+,30+/m1/s1
InChIKeySVEQJVXJIUOTST-FGZURYLVSA-N
XLogP4.72
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

4-[(E)-2-[(1R,4aS,5R,6R,8aR)-5-[[(3,4-dihydroxyphenyl)methylamino]methyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 164621452
potassium 4-[[1-(3-carboxypropanoyloxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4-oxobutanoate
CID 163331249
(4S)-3-[(E)-2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-hydroxyoxolan-2-one
CID 45358107
1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908656
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
(1R)-2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid
CID 101261606
CID 155769942
CID 155769942
2-O-[2-(benzylamino)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908618
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099364
1-O-tert-butyl 2-O-[(E)-4-[4-[(E)-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxybut-2-enyl]-2,5-dioxopiperazin-1-yl]but-2-enyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 102292701
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
1-O-tert-butyl 2-O-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908664

Frequently Asked Questions

What is the IUPAC name of 2-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate (CID 71712587) is 2-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate is C=C1CC[C@@H]2[C@](C)(COC(=O)C3CCCN3C(=O)OC(C)(C)C)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O.
What is the InChIKey of 2-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate?
The InChIKey is SVEQJVXJIUOTST-FGZURYLVSA-N. The full InChI is InChI=1S/C30H43NO7/c1-19-9-12-23-29(5,21(19)11-10-20-14-17-36-25(20)33)15-13-24(32)30(23,6)18-37-26(34)22-8-7-16-31(22)27(35)38-28(2,3)4/h10-11,14,21-24,32H,1,7-9,12-13,15-18H2,2-6H3/b11-10+/t21-,22?,23+,24-,29+,30+/m1/s1.
What are the key properties of 2-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate?
2-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate has a molecular weight of 529.67 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 71712587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).