[(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 furan-2-carboxylate

C25H30O6 — CID 90676582

IUPAC[(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 furan-2-carboxylate
SMILESC=C1CC[C@@H]2[C@](C)(COC(=O)c3ccco3)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C25H30O6/c1-16-6-9-20-24(2,18(16)8-7-17-11-14-30-22(17)27)12-10-21(26)25(20,3)15-31-23(28)19-5-4-13-29-19/h4-5,7-8,11,13,18,20-21,26H,1,6,9-10,12,14-15H2,2-3H3/b8-7+/t18-,20+,21-,24+,25+/m1/s1
InChIKeyDESINLMYAXCAOC-WOXWTLOHSA-N
MW426.51 g/mol
LogP4.23
Rot. Bonds5

About [(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 furan-2-carboxylate

[(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 furan-2-carboxylate (PubChem CID 90676582) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is [(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 furan-2-carboxylate.

Molecular Properties

Compound Name[(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 furan-2-carboxylate
PubChem CID90676582
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name[(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 furan-2-carboxylate
SMILESC=C1CC[C@@H]2[C@](C)(COC(=O)c3ccco3)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C25H30O6/c1-16-6-9-20-24(2,18(16)8-7-17-11-14-30-22(17)27)12-10-21(26)25(20,3)15-31-23(28)19-5-4-13-29-19/h4-5,7-8,11,13,18,20-21,26H,1,6,9-10,12,14-15H2,2-3H3/b8-7+/t18-,20+,21-,24+,25+/m1/s1
InChIKeyDESINLMYAXCAOC-WOXWTLOHSA-N
XLogP4.23
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 furan-2-carboxylate with MolForge

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Related Compounds

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[(1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-2-carboxylate
CID 10745604
14(17)-Dehydrocaesalpin F
CID 44584000
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(furan-2-ylmethoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 23656122
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[furan-2-yl(hydroxy)methyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 44581871
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[2-(hydroxymethyl)furan-3-yl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 101886614

Frequently Asked Questions

What is the IUPAC name of [(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 furan-2-carboxylate?
The IUPAC name of [(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 furan-2-carboxylate (CID 90676582) is [(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 furan-2-carboxylate.
What is the SMILES notation for [(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 furan-2-carboxylate?
The canonical SMILES for [(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 furan-2-carboxylate is C=C1CC[C@@H]2[C@](C)(COC(=O)c3ccco3)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O.
What is the InChIKey of [(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 furan-2-carboxylate?
The InChIKey is DESINLMYAXCAOC-WOXWTLOHSA-N. The full InChI is InChI=1S/C25H30O6/c1-16-6-9-20-24(2,18(16)8-7-17-11-14-30-22(17)27)12-10-21(26)25(20,3)15-31-23(28)19-5-4-13-29-19/h4-5,7-8,11,13,18,20-21,26H,1,6,9-10,12,14-15H2,2-3H3/b8-7+/t18-,20+,21-,24+,25+/m1/s1.
What are the key properties of [(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 furan-2-carboxylate?
[(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 furan-2-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 furan-2-carboxylate is sourced from PubChem (CID 90676582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).