[(1R,4R,4aS,6Z)-4-hydroxy-6-(1-methoxy-1-oxopropan-2-ylidene)-4,4a-dimethyl-7-oxo-1,2,3,5-tetrahydronaphthalen-1-yl] (2E,4E,6E)-deca-2,4,6-trienoate

C26H34O6 — CID 170989747

IUPAC[(1R,4R,4aS,6Z)-4-hydroxy-6-(1-methoxy-1-oxopropan-2-ylidene)-4,4a-dimethyl-7-oxo-1,2,3,5-tetrahydronaphthalen-1-yl] (2E,4E,6E)-deca-2,4,6-trienoate
SMILESCCC/C=C/C=C/C=C/C(=O)O[C@@H]1CC[C@@](C)(O)[C@@]2(C)C/C(=C(\C)C(=O)OC)C(=O)C=C12
InChIInChI=1S/C26H34O6/c1-6-7-8-9-10-11-12-13-23(28)32-22-14-15-26(4,30)25(3)17-19(18(2)24(29)31-5)21(27)16-20(22)25/h8-13,16,22,30H,6-7,14-15,17H2,1-5H3/b9-8+,11-10+,13-12+,19-18-/t22-,25+,26-/m1/s1
InChIKeySVCLXCHVGLSWDJ-GEJLNOHESA-N
MW442.55 g/mol
LogP4.31
Rot. Bonds7

About [(1R,4R,4aS,6Z)-4-hydroxy-6-(1-methoxy-1-oxopropan-2-ylidene)-4,4a-dimethyl-7-oxo-1,2,3,5-tetrahydronaphthalen-1-yl] (2E,4E,6E)-deca-2,4,6-trienoate

[(1R,4R,4aS,6Z)-4-hydroxy-6-(1-methoxy-1-oxopropan-2-ylidene)-4,4a-dimethyl-7-oxo-1,2,3,5-tetrahydronaphthalen-1-yl] (2E,4E,6E)-deca-2,4,6-trienoate (PubChem CID 170989747) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is [(1R,4R,4aS,6Z)-4-hydroxy-6-(1-methoxy-1-oxopropan-2-ylidene)-4,4a-dimethyl-7-oxo-1,2,3,5-tetrahydronaphthalen-1-yl] (2E,4E,6E)-deca-2,4,6-trienoate.

Molecular Properties

Compound Name[(1R,4R,4aS,6Z)-4-hydroxy-6-(1-methoxy-1-oxopropan-2-ylidene)-4,4a-dimethyl-7-oxo-1,2,3,5-tetrahydronaphthalen-1-yl] (2E,4E,6E)-deca-2,4,6-trienoate
PubChem CID170989747
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name[(1R,4R,4aS,6Z)-4-hydroxy-6-(1-methoxy-1-oxopropan-2-ylidene)-4,4a-dimethyl-7-oxo-1,2,3,5-tetrahydronaphthalen-1-yl] (2E,4E,6E)-deca-2,4,6-trienoate
SMILESCCC/C=C/C=C/C=C/C(=O)O[C@@H]1CC[C@@](C)(O)[C@@]2(C)C/C(=C(\C)C(=O)OC)C(=O)C=C12
InChIInChI=1S/C26H34O6/c1-6-7-8-9-10-11-12-13-23(28)32-22-14-15-26(4,30)25(3)17-19(18(2)24(29)31-5)21(27)16-20(22)25/h8-13,16,22,30H,6-7,14-15,17H2,1-5H3/b9-8+,11-10+,13-12+,19-18-/t22-,25+,26-/m1/s1
InChIKeySVCLXCHVGLSWDJ-GEJLNOHESA-N
XLogP4.31
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1R,4R,4aS,6Z)-4-hydroxy-6-(1-methoxy-1-oxopropan-2-ylidene)-4,4a-dimethyl-7-oxo-1,2,3,5-tetrahydronaphthalen-1-yl] (2E,4E,6E)-deca-2,4,6-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,4aS,6Z)-4-hydroxy-6-(1-methoxy-1-oxopropan-2-ylidene)-4,4a-dimethyl-7-oxo-1,2,3,5-tetrahydronaphthalen-1-yl] (2E,4E,6E)-deca-2,4,6-trienoate?
The IUPAC name of [(1R,4R,4aS,6Z)-4-hydroxy-6-(1-methoxy-1-oxopropan-2-ylidene)-4,4a-dimethyl-7-oxo-1,2,3,5-tetrahydronaphthalen-1-yl] (2E,4E,6E)-deca-2,4,6-trienoate (CID 170989747) is [(1R,4R,4aS,6Z)-4-hydroxy-6-(1-methoxy-1-oxopropan-2-ylidene)-4,4a-dimethyl-7-oxo-1,2,3,5-tetrahydronaphthalen-1-yl] (2E,4E,6E)-deca-2,4,6-trienoate.
What is the SMILES notation for [(1R,4R,4aS,6Z)-4-hydroxy-6-(1-methoxy-1-oxopropan-2-ylidene)-4,4a-dimethyl-7-oxo-1,2,3,5-tetrahydronaphthalen-1-yl] (2E,4E,6E)-deca-2,4,6-trienoate?
The canonical SMILES for [(1R,4R,4aS,6Z)-4-hydroxy-6-(1-methoxy-1-oxopropan-2-ylidene)-4,4a-dimethyl-7-oxo-1,2,3,5-tetrahydronaphthalen-1-yl] (2E,4E,6E)-deca-2,4,6-trienoate is CCC/C=C/C=C/C=C/C(=O)O[C@@H]1CC[C@@](C)(O)[C@@]2(C)C/C(=C(\C)C(=O)OC)C(=O)C=C12.
What is the InChIKey of [(1R,4R,4aS,6Z)-4-hydroxy-6-(1-methoxy-1-oxopropan-2-ylidene)-4,4a-dimethyl-7-oxo-1,2,3,5-tetrahydronaphthalen-1-yl] (2E,4E,6E)-deca-2,4,6-trienoate?
The InChIKey is SVCLXCHVGLSWDJ-GEJLNOHESA-N. The full InChI is InChI=1S/C26H34O6/c1-6-7-8-9-10-11-12-13-23(28)32-22-14-15-26(4,30)25(3)17-19(18(2)24(29)31-5)21(27)16-20(22)25/h8-13,16,22,30H,6-7,14-15,17H2,1-5H3/b9-8+,11-10+,13-12+,19-18-/t22-,25+,26-/m1/s1.
What are the key properties of [(1R,4R,4aS,6Z)-4-hydroxy-6-(1-methoxy-1-oxopropan-2-ylidene)-4,4a-dimethyl-7-oxo-1,2,3,5-tetrahydronaphthalen-1-yl] (2E,4E,6E)-deca-2,4,6-trienoate?
[(1R,4R,4aS,6Z)-4-hydroxy-6-(1-methoxy-1-oxopropan-2-ylidene)-4,4a-dimethyl-7-oxo-1,2,3,5-tetrahydronaphthalen-1-yl] (2E,4E,6E)-deca-2,4,6-trienoate has a molecular weight of 442.55 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,4aS,6Z)-4-hydroxy-6-(1-methoxy-1-oxopropan-2-ylidene)-4,4a-dimethyl-7-oxo-1,2,3,5-tetrahydronaphthalen-1-yl] (2E,4E,6E)-deca-2,4,6-trienoate is sourced from PubChem (CID 170989747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).