(1R,2S,5R,6R,7S)-5-[(E)-3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enoxy]-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

C25H36O3 — CID 155929230

IUPAC(1R,2S,5R,6R,7S)-5-[(E)-3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enoxy]-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESC/C(=C\CO[C@@H]1OC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1)[C@H]1CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C25H36O3/c1-15(18-8-9-19-24(2,3)11-5-12-25(18,19)4)10-13-27-23-21-17-7-6-16(14-17)20(21)22(26)28-23/h6-7,10,16-21,23H,5,8-9,11-14H2,1-4H3/b15-10+/t16-,17+,18+,19-,20-,21+,23+,25+/m0/s1
InChIKeyUJTORASMKLUOMZ-NJCDPPKNSA-N
MW384.56 g/mol
LogP5.51
Rot. Bonds4

About (1R,2S,5R,6R,7S)-5-[(E)-3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enoxy]-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

(1R,2S,5R,6R,7S)-5-[(E)-3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enoxy]-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 155929230) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is (1R,2S,5R,6R,7S)-5-[(E)-3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enoxy]-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1R,2S,5R,6R,7S)-5-[(E)-3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enoxy]-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID155929230
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name(1R,2S,5R,6R,7S)-5-[(E)-3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enoxy]-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESC/C(=C\CO[C@@H]1OC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1)[C@H]1CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C25H36O3/c1-15(18-8-9-19-24(2,3)11-5-12-25(18,19)4)10-13-27-23-21-17-7-6-16(14-17)20(21)22(26)28-23/h6-7,10,16-21,23H,5,8-9,11-14H2,1-4H3/b15-10+/t16-,17+,18+,19-,20-,21+,23+,25+/m0/s1
InChIKeyUJTORASMKLUOMZ-NJCDPPKNSA-N
XLogP5.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,5R,6R,7S)-5-[(E)-3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enoxy]-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6R,7S)-5-[(E)-3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enoxy]-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1R,2S,5R,6R,7S)-5-[(E)-3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enoxy]-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 155929230) is (1R,2S,5R,6R,7S)-5-[(E)-3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enoxy]-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1R,2S,5R,6R,7S)-5-[(E)-3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enoxy]-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1R,2S,5R,6R,7S)-5-[(E)-3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enoxy]-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is C/C(=C\CO[C@@H]1OC(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1)[C@H]1CC[C@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of (1R,2S,5R,6R,7S)-5-[(E)-3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enoxy]-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is UJTORASMKLUOMZ-NJCDPPKNSA-N. The full InChI is InChI=1S/C25H36O3/c1-15(18-8-9-19-24(2,3)11-5-12-25(18,19)4)10-13-27-23-21-17-7-6-16(14-17)20(21)22(26)28-23/h6-7,10,16-21,23H,5,8-9,11-14H2,1-4H3/b15-10+/t16-,17+,18+,19-,20-,21+,23+,25+/m0/s1.
What are the key properties of (1R,2S,5R,6R,7S)-5-[(E)-3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enoxy]-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
(1R,2S,5R,6R,7S)-5-[(E)-3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enoxy]-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 384.56 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6R,7S)-5-[(E)-3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enoxy]-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 155929230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).