(1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione

C38H50O5 — CID 102129927

IUPAC(1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
SMILESCC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)O[C@@](CC=C(C)C)(C(=O)[C@H]1C(=O)c1ccccc1)C2=O
InChIInChI=1S/C38H50O5/c1-25(2)14-13-21-36(9)30(18-17-26(3)4)24-37(22-19-27(5)6)34(41)38(43-35(37)42,23-20-28(7)8)33(40)31(36)32(39)29-15-11-10-12-16-29/h10-12,14-17,19-20,30-31H,13,18,21-24H2,1-9H3/t30-,31+,36+,37+,38-/m0/s1
InChIKeyNFHISNLIWYMKGS-IXGDZJQGSA-N
MW586.81 g/mol
LogP8.75
Rot. Bonds11

About (1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione

(1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione (PubChem CID 102129927) has the molecular formula C38H50O5 and a molecular weight of 586.81 g/mol. Its IUPAC name is (1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione.

Molecular Properties

Compound Name(1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
PubChem CID102129927
Molecular FormulaC38H50O5
Molecular Weight586.81 g/mol
Exact Mass586.37
IUPAC Name(1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
SMILESCC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)O[C@@](CC=C(C)C)(C(=O)[C@H]1C(=O)c1ccccc1)C2=O
InChIInChI=1S/C38H50O5/c1-25(2)14-13-21-36(9)30(18-17-26(3)4)24-37(22-19-27(5)6)34(41)38(43-35(37)42,23-20-28(7)8)33(40)31(36)32(39)29-15-11-10-12-16-29/h10-12,14-17,19-20,30-31H,13,18,21-24H2,1-9H3/t30-,31+,36+,37+,38-/m0/s1
InChIKeyNFHISNLIWYMKGS-IXGDZJQGSA-N
XLogP8.75
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione?
The IUPAC name of (1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione (CID 102129927) is (1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione.
What is the SMILES notation for (1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione?
The canonical SMILES for (1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione is CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)O[C@@](CC=C(C)C)(C(=O)[C@H]1C(=O)c1ccccc1)C2=O.
What is the InChIKey of (1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione?
The InChIKey is NFHISNLIWYMKGS-IXGDZJQGSA-N. The full InChI is InChI=1S/C38H50O5/c1-25(2)14-13-21-36(9)30(18-17-26(3)4)24-37(22-19-27(5)6)34(41)38(43-35(37)42,23-20-28(7)8)33(40)31(36)32(39)29-15-11-10-12-16-29/h10-12,14-17,19-20,30-31H,13,18,21-24H2,1-9H3/t30-,31+,36+,37+,38-/m0/s1.
What are the key properties of (1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione?
(1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione has a molecular weight of 586.81 g/mol, XLogP of 8.75, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione is sourced from PubChem (CID 102129927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).