[(E,4R)-5-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] butanoate

C26H40O5 — CID 102128909

IUPAC[(E,4R)-5-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] butanoate
SMILESCCCC(=O)OC/C=C(\C)[C@@H](C[C@@]1(C)[C@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@H]12)OC(C)=O
InChIInChI=1S/C26H40O5/c1-8-9-24(29)30-13-11-17(2)22(31-20(5)27)16-26(7)18(3)10-12-25(6)19(4)14-21(28)15-23(25)26/h11,14,18,22-23H,8-10,12-13,15-16H2,1-7H3/b17-11+/t18-,22-,23+,25-,26+/m1/s1
InChIKeyFHKYLWAQHPZTHK-JSYKKLROSA-N
MW432.60 g/mol
LogP5.58
Rot. Bonds8

About [(E,4R)-5-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] butanoate

[(E,4R)-5-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] butanoate (PubChem CID 102128909) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is [(E,4R)-5-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] butanoate.

Molecular Properties

Compound Name[(E,4R)-5-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] butanoate
PubChem CID102128909
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name[(E,4R)-5-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] butanoate
SMILESCCCC(=O)OC/C=C(\C)[C@@H](C[C@@]1(C)[C@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@H]12)OC(C)=O
InChIInChI=1S/C26H40O5/c1-8-9-24(29)30-13-11-17(2)22(31-20(5)27)16-26(7)18(3)10-12-25(6)19(4)14-21(28)15-23(25)26/h11,14,18,22-23H,8-10,12-13,15-16H2,1-7H3/b17-11+/t18-,22-,23+,25-,26+/m1/s1
InChIKeyFHKYLWAQHPZTHK-JSYKKLROSA-N
XLogP5.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E,4R)-5-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,4R)-5-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] butanoate?
The IUPAC name of [(E,4R)-5-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] butanoate (CID 102128909) is [(E,4R)-5-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] butanoate.
What is the SMILES notation for [(E,4R)-5-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] butanoate?
The canonical SMILES for [(E,4R)-5-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] butanoate is CCCC(=O)OC/C=C(\C)[C@@H](C[C@@]1(C)[C@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@H]12)OC(C)=O.
What is the InChIKey of [(E,4R)-5-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] butanoate?
The InChIKey is FHKYLWAQHPZTHK-JSYKKLROSA-N. The full InChI is InChI=1S/C26H40O5/c1-8-9-24(29)30-13-11-17(2)22(31-20(5)27)16-26(7)18(3)10-12-25(6)19(4)14-21(28)15-23(25)26/h11,14,18,22-23H,8-10,12-13,15-16H2,1-7H3/b17-11+/t18-,22-,23+,25-,26+/m1/s1.
What are the key properties of [(E,4R)-5-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] butanoate?
[(E,4R)-5-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] butanoate has a molecular weight of 432.60 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R)-5-[(1S,2R,4aS,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] butanoate is sourced from PubChem (CID 102128909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).